http://www.cambridge.org/9780521846356
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STATISTICAL THERMODYNAMICS: FUNDAMENTALS
AND APPLICATIONS
Statistical Thermodynamics: Fundamentals and Applications discusses the
fundamentals and applications of statistical thermodynamics for beginning
graduate students in the engineering sciences. Building on the prototypical
Maxwell–Boltzmann method and maintaining a step-by-step development of
the subject, this book makes few presumptions concerning students’ previous
exposure to statistics, quantum mechanics, or spectroscopy. The book begins
with the essentials of statistical thermodynamics, pauses to recover needed
knowledge from quantum mechanics and spectroscopy, and then moves on to
applications involving ideal gases, the solid state, and radiation. A full intro-
duction to kinetic theory is provided, including its applications to transport
phenomena and chemical kinetics. A highlight of the textbook is its discussion
of modern applications, such as laser-based diagnostics. The book concludes
with a thorough presentation of the ensemble method, featuring its use for real
gases. Each chapter is carefully written to address student difficulties in learn-
ing this challenging subject, which is fundamental to combustion, propulsion,
transport phenomena, spectroscopic measurements, and nanotechnology. Stu-
dents are made comfortable with their new knowledge by the inclusion of both
example and prompted homework problems.
Normand M. Laurendeau is the Ralph and Bettye Bailey Professor of Combus-
tion at Purdue University. He teaches at both the undergraduate and graduate
levels in the areas of thermodynamics, combustion, and engineering ethics. He
conducts research in the combustion sciences, with particular emphasis on laser
diagnostics, pollutant formation, and flame structure. Dr. Laurendeau is well
known for his pioneering research on the development and application of both
nanosecond and picosecond laser-induced fluorescence strategies to quantita-
tive species concentration measurements in laminar and turbulent flames. He
has authored or coauthored over 150 publications in the archival scientific and
engineering literature. Professor Laurendeau is a Fellow of the American Soci-
ety of Mechanical Engineers and a member of the Editorial Advisory Board
for the peer-reviewed journal Combustion Science and Technology.
i
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Statistical Thermodynamics
Fundamentals and Applications
NORMAND M. LAURENDEAU
Purdue University
iii
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0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
camʙʀɪdɢe uɴɪveʀsɪtʏ pʀess
Cambridge, New York, Melbourne, Madrid, Cape Town, Singapore, ...
Martin - Nuclear and Particle Physics - An Introduction.pdfAkshay Didwaniya
This document provides an overview of the textbook "Nuclear and Particle Physics" by B. R. Martin, which covers topics in nuclear and particle physics for an introductory course. The textbook is published by John Wiley & Sons and is intended to give students an overview of the key concepts and discoveries in nuclear and particle physics rather than rigorous proofs. It covers subjects such as the history and basic concepts of nuclear and particle physics, nuclear and particle phenomenology, experimental methods, models of the strong and electroweak interactions, applications of nuclear physics, and outstanding questions.
An Introduction to Chemical Kinetics An Introduction to Chemical Kinetics.pdfBrittany Allen
This document provides an introduction and copyright information for the book "An Introduction to Chemical Kinetics" by Margaret Robson Wright. It discusses that the book was published in 2004 by John Wiley & Sons and covers topics such as experimental procedures for measuring reaction rates, kinetic analysis of experimental data, theories of chemical reactions, potential energy surfaces, and complex reactions in solutions and the gas phase. The document also provides copyright information and details about the publisher.
This book provides an introduction to the magnetotelluric (MT) method, a technique used to investigate the electrical conductivity of Earth's subsurface down to depths of 600 km. It covers the basic theoretical concepts of MT, planning and conducting MT surveys, processing and interpreting MT data, and relating MT measurements to geological properties through numerical modeling and inversion. The book is intended for students and researchers interested in applying the MT method to study Earth's crust and mantle.
This document provides an introduction to the textbook "Introduction to Nonlinear Optics" by Geoffrey New. The textbook covers fundamental concepts in nonlinear optics such as harmonic generation, phase matching, and frequency mixing. It also discusses nonlinear optical effects in crystals including second- and third-order processes. The textbook is intended as a gentle introduction for graduate students beginning research in nonlinear optics.
This document provides an overview and summary of the topics covered in the book "High Voltage Engineering Fundamentals". It discusses the generation and measurement of high voltages for testing purposes, including direct voltages, alternating voltages, and impulse voltages. It also describes various methods for measuring high voltages and the demands on measurement systems. Finally, it discusses electrical field distributions in materials and the breakdown strength of insulating materials.
Michael m. woolfson an introduction to x ray crystallography, second edition ...PaReJaiiZz
This chapter introduces the geometry of crystalline materials. Crystals exhibit flat surfaces and internal symmetry. While individual crystal shapes may vary, the set of directions perpendicular to crystal faces (normals) are identical between crystals of the same material and often show symmetry. This symmetry of normals implies an underlying symmetrical atomic arrangement. The chapter describes how stereographic projections are used to represent three-dimensional symmetry of crystal normals on a two-dimensional plane.
This document provides an introduction and overview of the book "An Introduction to Polymer Physics" by David Bower. It covers the following key points in 3 sentences:
The book provides a general introduction to the physics of solid polymers, covering topics like polymerization processes, experimental techniques to study polymers, the structure and properties of solid polymers including blends and copolymers. It is intended for advanced undergraduate and graduate students and includes many worked examples and problems with solutions to provide a firm foundation for studying the physics of solid polymers. The author David Bower has a D.Phil from the University of Oxford and was a reader in the Department of Physics at the University of Leeds, contributing to the literature on polymers, solid
http://www.cambridge.org/9780521846356
P1: JZZ
0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
ii
This page intentionally left blank
P1: JZZ
0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
STATISTICAL THERMODYNAMICS: FUNDAMENTALS
AND APPLICATIONS
Statistical Thermodynamics: Fundamentals and Applications discusses the
fundamentals and applications of statistical thermodynamics for beginning
graduate students in the engineering sciences. Building on the prototypical
Maxwell–Boltzmann method and maintaining a step-by-step development of
the subject, this book makes few presumptions concerning students’ previous
exposure to statistics, quantum mechanics, or spectroscopy. The book begins
with the essentials of statistical thermodynamics, pauses to recover needed
knowledge from quantum mechanics and spectroscopy, and then moves on to
applications involving ideal gases, the solid state, and radiation. A full intro-
duction to kinetic theory is provided, including its applications to transport
phenomena and chemical kinetics. A highlight of the textbook is its discussion
of modern applications, such as laser-based diagnostics. The book concludes
with a thorough presentation of the ensemble method, featuring its use for real
gases. Each chapter is carefully written to address student difficulties in learn-
ing this challenging subject, which is fundamental to combustion, propulsion,
transport phenomena, spectroscopic measurements, and nanotechnology. Stu-
dents are made comfortable with their new knowledge by the inclusion of both
example and prompted homework problems.
Normand M. Laurendeau is the Ralph and Bettye Bailey Professor of Combus-
tion at Purdue University. He teaches at both the undergraduate and graduate
levels in the areas of thermodynamics, combustion, and engineering ethics. He
conducts research in the combustion sciences, with particular emphasis on laser
diagnostics, pollutant formation, and flame structure. Dr. Laurendeau is well
known for his pioneering research on the development and application of both
nanosecond and picosecond laser-induced fluorescence strategies to quantita-
tive species concentration measurements in laminar and turbulent flames. He
has authored or coauthored over 150 publications in the archival scientific and
engineering literature. Professor Laurendeau is a Fellow of the American Soci-
ety of Mechanical Engineers and a member of the Editorial Advisory Board
for the peer-reviewed journal Combustion Science and Technology.
i
P1: JZZ
0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
ii
P1: JZZ
0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
Statistical Thermodynamics
Fundamentals and Applications
NORMAND M. LAURENDEAU
Purdue University
iii
P1: JZZ
0521846358pre CB924/Laurendeau 0 521 84635 8 December 22, 2005 13:38
camʙʀɪdɢe uɴɪveʀsɪtʏ pʀess
Cambridge, New York, Melbourne, Madrid, Cape Town, Singapore, ...
Martin - Nuclear and Particle Physics - An Introduction.pdfAkshay Didwaniya
This document provides an overview of the textbook "Nuclear and Particle Physics" by B. R. Martin, which covers topics in nuclear and particle physics for an introductory course. The textbook is published by John Wiley & Sons and is intended to give students an overview of the key concepts and discoveries in nuclear and particle physics rather than rigorous proofs. It covers subjects such as the history and basic concepts of nuclear and particle physics, nuclear and particle phenomenology, experimental methods, models of the strong and electroweak interactions, applications of nuclear physics, and outstanding questions.
An Introduction to Chemical Kinetics An Introduction to Chemical Kinetics.pdfBrittany Allen
This document provides an introduction and copyright information for the book "An Introduction to Chemical Kinetics" by Margaret Robson Wright. It discusses that the book was published in 2004 by John Wiley & Sons and covers topics such as experimental procedures for measuring reaction rates, kinetic analysis of experimental data, theories of chemical reactions, potential energy surfaces, and complex reactions in solutions and the gas phase. The document also provides copyright information and details about the publisher.
This book provides an introduction to the magnetotelluric (MT) method, a technique used to investigate the electrical conductivity of Earth's subsurface down to depths of 600 km. It covers the basic theoretical concepts of MT, planning and conducting MT surveys, processing and interpreting MT data, and relating MT measurements to geological properties through numerical modeling and inversion. The book is intended for students and researchers interested in applying the MT method to study Earth's crust and mantle.
This document provides an introduction to the textbook "Introduction to Nonlinear Optics" by Geoffrey New. The textbook covers fundamental concepts in nonlinear optics such as harmonic generation, phase matching, and frequency mixing. It also discusses nonlinear optical effects in crystals including second- and third-order processes. The textbook is intended as a gentle introduction for graduate students beginning research in nonlinear optics.
This document provides an overview and summary of the topics covered in the book "High Voltage Engineering Fundamentals". It discusses the generation and measurement of high voltages for testing purposes, including direct voltages, alternating voltages, and impulse voltages. It also describes various methods for measuring high voltages and the demands on measurement systems. Finally, it discusses electrical field distributions in materials and the breakdown strength of insulating materials.
Michael m. woolfson an introduction to x ray crystallography, second edition ...PaReJaiiZz
This chapter introduces the geometry of crystalline materials. Crystals exhibit flat surfaces and internal symmetry. While individual crystal shapes may vary, the set of directions perpendicular to crystal faces (normals) are identical between crystals of the same material and often show symmetry. This symmetry of normals implies an underlying symmetrical atomic arrangement. The chapter describes how stereographic projections are used to represent three-dimensional symmetry of crystal normals on a two-dimensional plane.
This document provides an introduction and overview of the book "An Introduction to Polymer Physics" by David Bower. It covers the following key points in 3 sentences:
The book provides a general introduction to the physics of solid polymers, covering topics like polymerization processes, experimental techniques to study polymers, the structure and properties of solid polymers including blends and copolymers. It is intended for advanced undergraduate and graduate students and includes many worked examples and problems with solutions to provide a firm foundation for studying the physics of solid polymers. The author David Bower has a D.Phil from the University of Oxford and was a reader in the Department of Physics at the University of Leeds, contributing to the literature on polymers, solid
This document outlines the curriculum for an Allied Physics course covering mechanics, heat, sound, and modern physics. The course aims to teach students the basic principles and concepts of these topics. It is divided into 5 units, covering topics such as photoelectric effect, matter waves, nuclear physics, lasers, semiconductors, integrated electronics, and digital electronics. The document also lists experiments students will perform, including measuring acceleration due to gravity, moment of inertia, and characteristics of diodes and oscillators.
6 structural analysis of pipeline spans oti 93 613Dither Gutiérrez
This document discusses the structural analysis of submarine pipeline spans. It describes how spans form during pipeline installation or service due to scouring or seabed movement. It then analyzes the loading conditions on spans, including functional loads from the pipe weight and contents, and environmental loads from waves, currents and trawl gear. It presents methods for static and dynamic structural analysis of spans to determine stresses, strength against buckling and the natural frequency of vibration. Finally, it proposes a parametric analysis approach using five controlling parameters to generally evaluate span conditions in a non-dimensional format.
This document is the thesis of Jürgen Van Gorp submitted in April 2000 for the degree of Doctor in Applied Sciences at Vrije Universiteit Brussel. The thesis investigates nonlinear system identification using neural networks and fuzzy logic. It presents a general scheme for nonlinear modeling and discusses neural network and fuzzy logic modeling approaches. It also addresses related topics such as parameter optimization methods, stability analysis, and applications to modeling real-world systems.
This master's thesis investigates interactions between ferrihydrite and CoO nanoparticles through Mössbauer spectroscopy and magnetization measurements. Ferrihydrite and CoO nanoparticles were produced via ball milling and heating processes. Mössbauer spectroscopy showed that interactions between ferrihydrite and CoO nanoparticles suppressed the superparamagnetic relaxation of ferrihydrite. Magnetization measurements also indicated interactions between the nanoparticles in a mixed sample, as the data could not be fit with standard functions for independent nanoparticles. The study provides insight into how interactions between antiferromagnetic nanoparticles can influence their magnetic properties.
Many universities now offer freshman, sophomore, and junior courses in both introductory computing and numerical methods. In addition, many of our colleagues are integrating computer-oriented problems into other courses at all levels of the curriculum. Thus, this new edition is still founded on the basic premise that student engineers should be provided with a strong and early introduction to numerical methods. Consequently, although we have
expanded our coverage in the new edition, we have tried to maintain many of the features that made the first edition accessible to both lower- and upper-level undergraduates.
This dissertation develops first-principles thermodynamic models for the hexagonal close-packed ε-Fe-N system. The work is divided into two parts. The first part develops a generalized quasiharmonic phonon model to describe the vibrational contributions to the thermodynamics. This model is applied to ε-Fe3N and accurately predicts its thermal expansion and volume-pressure relationship. The second part uses thermodynamic statistical sampling via Monte Carlo simulations and a cluster expansion to describe the configurational degrees of freedom of nitrogen occupation in the system. This allows modeling of ordering phenomena and phase transitions. The model predicts an ε → ζ phase transition in agreement with experiments.
This document discusses research into controlling electron spin dynamics in semiconductor structures using optical techniques. The motivation is to better understand fundamental spin properties like dephasing and relaxation, and to demonstrate new control schemes. Experiments use GaAs materials with optical excitation and detection of electron spins. Time-resolved Kerr rotation measurements directly probe spin dynamics with picosecond time resolution. Results often show unexpected behavior that requires further investigation. The goal is to advance spin-based technologies like spintronics and quantum information processing.
Roger kornberg the importance of basic scienceigorod
This document discusses the importance of basic science and how apparently unrelated discoveries can lead to major medical advances. It provides examples such as X-rays discovered by Wilhelm Roentgen and penicillin discovered by Alexander Fleming and others. The document advocates for funding basic research through individual investigators and reviewing proposals based on their merits rather than predefined areas or priorities. It then describes limitations of current computational models and force fields used in drug design. A new Quantum Mechanical Polarizable Force Field (QMPFF) is introduced that aims to more accurately model polarization and interactions at a molecular level, which could help improve the drug development process. Initial tests on binding calculations show promising results compared to conventional force fields and experimental data.
This document provides an overview of the textbook "Vibrations, Second Edition" by Balakumar Balachandran and Edward B. Magrab. The textbook covers principles of vibration analysis and their application to engineering design across various fields. It aims to integrate linear and nonlinear vibration concepts with modeling, analysis, prediction, and measurement. Example applications are drawn from diverse areas such as biomechanics, manufacturing, and civil structures. Both analytical and numerical solution techniques are presented to analyze vibratory systems and deduce design guidelines.
This document is the preface to the second edition of the textbook "An Introduction to Numerical Methods and Analysis" by James F. Epperson. The preface outlines the key changes and additions made for the second edition, including the addition of MATLAB examples, updated biographies, reworked chapters on numerical integration and PDEs, and a new chapter on spectral methods. The preface also categorizes the material in the book into fundamentals, second level topics requiring more prerequisites, and advanced topics.
This document provides an overview of the book "Applied Thermoluminescence Dosimetry: Lectures of a course held at the Joint Research Centre, Ispra, Italy, 12-16 November 1979". The book contains 20 lectures given by 16 leading experts on thermoluminescence dosimetry (TLD). It is divided into two parts, with part I covering fundamentals of TLD including theory, instrumentation, materials, and part II addressing various applications of TLD such as personnel dosimetry, environmental monitoring, medicine, archaeology, and reactor engineering. The lectures in the book represent the latest developments in TLD and aim to serve as an updated reference on the subject.
Analytical Chemistry - Principles and Practice.pdfANAYNALLELYLAPON
This analytical chemistry textbook has been compiled based on a laboratory skills instruction manual format, to assist any laboratory worker who has not had the opportunities to obtain formal education and training in simple laboratory procedures or is reading undergraduate chemistry or a science course. It could also be used as a teaching aid for lecturers and professors, in general analytical principles and practice. The book contains 25 chapters, many diagrams and photographs, as well as 20
appendices of useful tables and may be considered as an introduction to basic principles and operations or processes of analytical science, which is an applied science and art, whereby knowledge of the science, laboratory skills and the art, are used to obtain answers (e.g. for dissertations, laboratory data or test results) to problems such as: – What test procedure to use for what type of sample composition or research work?
– What apparatus to use for that evaluation or investigation? – How to use that apparatus or instrumentation? – Is the test result or research data obtained precise, accurate and scientifically credible?
– Does the result show that the product, raw material, specimen, test or research item, or sample is within quality specifications and standards; or whether the results prove or disprove a hypothesis?
Keywords are listed at the beginning of each chapter, for ease of use and indexing. There are some sections of text that has been repeated throughout the book.
The intention of the repetition is to gain the attention of the reader or student to remember and note those sections or comments. Note: whilst every reasonable care has been taken in compiling this technical
chemistry book to ensure the accuracy of the information supplied, the author does not accept any responsibility for any errors or omissions or any consequences thereof.
This document provides the contents for Volume 6 of Coulson & Richardson's Chemical Engineering series. Volume 6 is titled "Chemical Engineering Design" and is authored by R.K. Sinnott. It contains prefaces, acknowledgments, and an outline of the book's contents which covers topics such as introduction to design, material and energy balances, flowsheeting, piping and instrumentation, costing and project evaluation, materials of construction, and design information and data.
This document provides a summary of the second edition of the book "Pinch Analysis and Process Integration: A User Guide on Process Integration for the Efficient Use of Energy" by Ian C. Kemp.
The foreword discusses how the original user guide on pinch analysis was published over 20 years ago and has since grown into a significant text, with this second edition building on the innovation and work of prior authors. It also quotes John Lennon about how unreasonable people drive innovation by wanting the world to adapt to them, rather than adapting to the world, and notes that while the author Ian Kemp may not seem unreasonable, he innovated along with others in the field to develop pinch analysis techniques.
The preface and
This document discusses organic spectroscopy and electromagnetic radiations. It defines spectroscopy as the study of the quantized interaction of electromagnetic radiations with matter. Electromagnetic radiations include light, ultraviolet rays, infrared rays, X-rays, microwaves and radio waves. All electromagnetic radiations travel at the same speed in vacuum and require no medium for propagation. They are characterized by their wavelength, frequency and energy. Spectroscopy involves absorption, emission or scattering of electromagnetic radiations by molecules.
Integral Equation Formalism for Electromagnetic Scattering from Small ParticlesHo Yin Tam
This thesis examines theoretical methods for modeling electromagnetic scattering from small metallic nanoparticles, with a focus on integral equation and quasi-analytic approximation approaches. The T-matrix method is developed for solving the vector wave equation using integral equations. Finite-difference time-domain (FDTD) simulations are also performed and compared to T-matrix results. An analytic approximation is derived in the quasi-static limit that separates the wavelength, size, and shape dependencies of the internal field. This approximation agrees well with numerical solutions and provides physical insight into plasmon resonances of spheroidal and cylindrical nanoparticles.
This document describes a thesis submitted to Vanderbilt University that develops software to solve continuum state problems of many-electron atomic systems. The software uses B-splines and the Galerkin method. It extends previous work that used these approaches for two-electron systems to now handle multi-configuration target states and multi-open channels in the final state for general many-electron atomic systems. The document outlines the theoretical background and computational approach, and describes the implementation of program packages to set up the interaction matrix, solve for the final state wavefunction, and analyze results to obtain physical properties like cross sections and angular distributions.
Learned how to convert R&D results into a working Prototype. The PhD program was supported by a U.K. SME Industrial Scholarship from Wolf Safety Lamp Co, Sheffield to develop a Portable High Speed Turbo Generator from 55 Watts to 250 Watts within the same packaging. Starting from magnetic materials of Alnico until Rare Earth Samarium Cobalt with different Rotor Design configurations at TRL3. This project was to develop a full scale TRL5 prototype suitable for the product development launch of the Turbolite Model. The design required the development of an Efficient Electric Power Generator Model, a 2 Dimensional Magnetic Field Finite Element Method (FEM) Model from Maxwell' s Equation with Numerical Methods using Fortran IV and Development of over speed protection electronic techniques. The project was successful launched into a full scale product model by the company. In their website, it is mentioned that that product help the company to grow into an international business.
This document is a thesis on the development of new photodetection technologies. It provides background on traditional photodetectors such as photomultiplier tubes and discusses their limitations. It then describes silicon-based solid state photodetectors like PIN diodes, avalanche photodiodes (APDs) and silicon photomultipliers (SiPMs). The thesis focuses on studying various SiPM families and characterizing prototypes of a new photodetector called the Vacuum Silicon Photomultiplier Tube (VSiPMT), which aims to overcome limitations of PMTs. It presents measurements and analysis of SiPM performance as well as a full characterization of the latest VSiPMT prototype.
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Phát Triển Cho Vay Hộ Kinh Doanh Tại Ngân Hàng Nông Nghiệp Và Phát Triển Nông Thôn Quận Ngũ Hành Sơn, các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
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This document outlines the curriculum for an Allied Physics course covering mechanics, heat, sound, and modern physics. The course aims to teach students the basic principles and concepts of these topics. It is divided into 5 units, covering topics such as photoelectric effect, matter waves, nuclear physics, lasers, semiconductors, integrated electronics, and digital electronics. The document also lists experiments students will perform, including measuring acceleration due to gravity, moment of inertia, and characteristics of diodes and oscillators.
6 structural analysis of pipeline spans oti 93 613Dither Gutiérrez
This document discusses the structural analysis of submarine pipeline spans. It describes how spans form during pipeline installation or service due to scouring or seabed movement. It then analyzes the loading conditions on spans, including functional loads from the pipe weight and contents, and environmental loads from waves, currents and trawl gear. It presents methods for static and dynamic structural analysis of spans to determine stresses, strength against buckling and the natural frequency of vibration. Finally, it proposes a parametric analysis approach using five controlling parameters to generally evaluate span conditions in a non-dimensional format.
This document is the thesis of Jürgen Van Gorp submitted in April 2000 for the degree of Doctor in Applied Sciences at Vrije Universiteit Brussel. The thesis investigates nonlinear system identification using neural networks and fuzzy logic. It presents a general scheme for nonlinear modeling and discusses neural network and fuzzy logic modeling approaches. It also addresses related topics such as parameter optimization methods, stability analysis, and applications to modeling real-world systems.
This master's thesis investigates interactions between ferrihydrite and CoO nanoparticles through Mössbauer spectroscopy and magnetization measurements. Ferrihydrite and CoO nanoparticles were produced via ball milling and heating processes. Mössbauer spectroscopy showed that interactions between ferrihydrite and CoO nanoparticles suppressed the superparamagnetic relaxation of ferrihydrite. Magnetization measurements also indicated interactions between the nanoparticles in a mixed sample, as the data could not be fit with standard functions for independent nanoparticles. The study provides insight into how interactions between antiferromagnetic nanoparticles can influence their magnetic properties.
Many universities now offer freshman, sophomore, and junior courses in both introductory computing and numerical methods. In addition, many of our colleagues are integrating computer-oriented problems into other courses at all levels of the curriculum. Thus, this new edition is still founded on the basic premise that student engineers should be provided with a strong and early introduction to numerical methods. Consequently, although we have
expanded our coverage in the new edition, we have tried to maintain many of the features that made the first edition accessible to both lower- and upper-level undergraduates.
This dissertation develops first-principles thermodynamic models for the hexagonal close-packed ε-Fe-N system. The work is divided into two parts. The first part develops a generalized quasiharmonic phonon model to describe the vibrational contributions to the thermodynamics. This model is applied to ε-Fe3N and accurately predicts its thermal expansion and volume-pressure relationship. The second part uses thermodynamic statistical sampling via Monte Carlo simulations and a cluster expansion to describe the configurational degrees of freedom of nitrogen occupation in the system. This allows modeling of ordering phenomena and phase transitions. The model predicts an ε → ζ phase transition in agreement with experiments.
This document discusses research into controlling electron spin dynamics in semiconductor structures using optical techniques. The motivation is to better understand fundamental spin properties like dephasing and relaxation, and to demonstrate new control schemes. Experiments use GaAs materials with optical excitation and detection of electron spins. Time-resolved Kerr rotation measurements directly probe spin dynamics with picosecond time resolution. Results often show unexpected behavior that requires further investigation. The goal is to advance spin-based technologies like spintronics and quantum information processing.
Roger kornberg the importance of basic scienceigorod
This document discusses the importance of basic science and how apparently unrelated discoveries can lead to major medical advances. It provides examples such as X-rays discovered by Wilhelm Roentgen and penicillin discovered by Alexander Fleming and others. The document advocates for funding basic research through individual investigators and reviewing proposals based on their merits rather than predefined areas or priorities. It then describes limitations of current computational models and force fields used in drug design. A new Quantum Mechanical Polarizable Force Field (QMPFF) is introduced that aims to more accurately model polarization and interactions at a molecular level, which could help improve the drug development process. Initial tests on binding calculations show promising results compared to conventional force fields and experimental data.
This document provides an overview of the textbook "Vibrations, Second Edition" by Balakumar Balachandran and Edward B. Magrab. The textbook covers principles of vibration analysis and their application to engineering design across various fields. It aims to integrate linear and nonlinear vibration concepts with modeling, analysis, prediction, and measurement. Example applications are drawn from diverse areas such as biomechanics, manufacturing, and civil structures. Both analytical and numerical solution techniques are presented to analyze vibratory systems and deduce design guidelines.
This document is the preface to the second edition of the textbook "An Introduction to Numerical Methods and Analysis" by James F. Epperson. The preface outlines the key changes and additions made for the second edition, including the addition of MATLAB examples, updated biographies, reworked chapters on numerical integration and PDEs, and a new chapter on spectral methods. The preface also categorizes the material in the book into fundamentals, second level topics requiring more prerequisites, and advanced topics.
This document provides an overview of the book "Applied Thermoluminescence Dosimetry: Lectures of a course held at the Joint Research Centre, Ispra, Italy, 12-16 November 1979". The book contains 20 lectures given by 16 leading experts on thermoluminescence dosimetry (TLD). It is divided into two parts, with part I covering fundamentals of TLD including theory, instrumentation, materials, and part II addressing various applications of TLD such as personnel dosimetry, environmental monitoring, medicine, archaeology, and reactor engineering. The lectures in the book represent the latest developments in TLD and aim to serve as an updated reference on the subject.
Analytical Chemistry - Principles and Practice.pdfANAYNALLELYLAPON
This analytical chemistry textbook has been compiled based on a laboratory skills instruction manual format, to assist any laboratory worker who has not had the opportunities to obtain formal education and training in simple laboratory procedures or is reading undergraduate chemistry or a science course. It could also be used as a teaching aid for lecturers and professors, in general analytical principles and practice. The book contains 25 chapters, many diagrams and photographs, as well as 20
appendices of useful tables and may be considered as an introduction to basic principles and operations or processes of analytical science, which is an applied science and art, whereby knowledge of the science, laboratory skills and the art, are used to obtain answers (e.g. for dissertations, laboratory data or test results) to problems such as: – What test procedure to use for what type of sample composition or research work?
– What apparatus to use for that evaluation or investigation? – How to use that apparatus or instrumentation? – Is the test result or research data obtained precise, accurate and scientifically credible?
– Does the result show that the product, raw material, specimen, test or research item, or sample is within quality specifications and standards; or whether the results prove or disprove a hypothesis?
Keywords are listed at the beginning of each chapter, for ease of use and indexing. There are some sections of text that has been repeated throughout the book.
The intention of the repetition is to gain the attention of the reader or student to remember and note those sections or comments. Note: whilst every reasonable care has been taken in compiling this technical
chemistry book to ensure the accuracy of the information supplied, the author does not accept any responsibility for any errors or omissions or any consequences thereof.
This document provides the contents for Volume 6 of Coulson & Richardson's Chemical Engineering series. Volume 6 is titled "Chemical Engineering Design" and is authored by R.K. Sinnott. It contains prefaces, acknowledgments, and an outline of the book's contents which covers topics such as introduction to design, material and energy balances, flowsheeting, piping and instrumentation, costing and project evaluation, materials of construction, and design information and data.
This document provides a summary of the second edition of the book "Pinch Analysis and Process Integration: A User Guide on Process Integration for the Efficient Use of Energy" by Ian C. Kemp.
The foreword discusses how the original user guide on pinch analysis was published over 20 years ago and has since grown into a significant text, with this second edition building on the innovation and work of prior authors. It also quotes John Lennon about how unreasonable people drive innovation by wanting the world to adapt to them, rather than adapting to the world, and notes that while the author Ian Kemp may not seem unreasonable, he innovated along with others in the field to develop pinch analysis techniques.
The preface and
This document discusses organic spectroscopy and electromagnetic radiations. It defines spectroscopy as the study of the quantized interaction of electromagnetic radiations with matter. Electromagnetic radiations include light, ultraviolet rays, infrared rays, X-rays, microwaves and radio waves. All electromagnetic radiations travel at the same speed in vacuum and require no medium for propagation. They are characterized by their wavelength, frequency and energy. Spectroscopy involves absorption, emission or scattering of electromagnetic radiations by molecules.
Integral Equation Formalism for Electromagnetic Scattering from Small ParticlesHo Yin Tam
This thesis examines theoretical methods for modeling electromagnetic scattering from small metallic nanoparticles, with a focus on integral equation and quasi-analytic approximation approaches. The T-matrix method is developed for solving the vector wave equation using integral equations. Finite-difference time-domain (FDTD) simulations are also performed and compared to T-matrix results. An analytic approximation is derived in the quasi-static limit that separates the wavelength, size, and shape dependencies of the internal field. This approximation agrees well with numerical solutions and provides physical insight into plasmon resonances of spheroidal and cylindrical nanoparticles.
This document describes a thesis submitted to Vanderbilt University that develops software to solve continuum state problems of many-electron atomic systems. The software uses B-splines and the Galerkin method. It extends previous work that used these approaches for two-electron systems to now handle multi-configuration target states and multi-open channels in the final state for general many-electron atomic systems. The document outlines the theoretical background and computational approach, and describes the implementation of program packages to set up the interaction matrix, solve for the final state wavefunction, and analyze results to obtain physical properties like cross sections and angular distributions.
Learned how to convert R&D results into a working Prototype. The PhD program was supported by a U.K. SME Industrial Scholarship from Wolf Safety Lamp Co, Sheffield to develop a Portable High Speed Turbo Generator from 55 Watts to 250 Watts within the same packaging. Starting from magnetic materials of Alnico until Rare Earth Samarium Cobalt with different Rotor Design configurations at TRL3. This project was to develop a full scale TRL5 prototype suitable for the product development launch of the Turbolite Model. The design required the development of an Efficient Electric Power Generator Model, a 2 Dimensional Magnetic Field Finite Element Method (FEM) Model from Maxwell' s Equation with Numerical Methods using Fortran IV and Development of over speed protection electronic techniques. The project was successful launched into a full scale product model by the company. In their website, it is mentioned that that product help the company to grow into an international business.
This document is a thesis on the development of new photodetection technologies. It provides background on traditional photodetectors such as photomultiplier tubes and discusses their limitations. It then describes silicon-based solid state photodetectors like PIN diodes, avalanche photodiodes (APDs) and silicon photomultipliers (SiPMs). The thesis focuses on studying various SiPM families and characterizing prototypes of a new photodetector called the Vacuum Silicon Photomultiplier Tube (VSiPMT), which aims to overcome limitations of PMTs. It presents measurements and analysis of SiPM performance as well as a full characterization of the latest VSiPMT prototype.
Similar to Calculation of and NMR EPR Parameters..doc (20)
Nghiên Cứu Thu Nhận Pectin Từ Một Số Nguồn Thực Vật Và Sản Xuất Màng Pectin Sinh Học Ứng Dụng Trong Bảo Quản Trái Cây, các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
Phát Triển Cho Vay Hộ Kinh Doanh Tại Ngân Hàng Nông Nghiệp Và Phát Triển Nông Thôn Quận Ngũ Hành Sơn, các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
Nghiên Cứu Các Nhân Tố Ảnh Hưởng Đến Kết Quả Kinh Doanh Của Các Công Ty Ngành Thủy Sản Niêm Yết Trên Thị Trường Chứng Khoán Việt Nam, các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
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ận Dụng Mô Hình Hồi Quy Ngưỡng Trong Nghiên Cứu Tác Động Của Nợ Lên Giá Trị Doanh Nghiệp Của Các Công Ty Niêm Yết Trên Sàn Chứng Khoán Thành Phố Hồ Chí Minh (Hose), các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
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Nghiên Cứu Các Nhân Tố Ảnh Hưởng Đến Hiệu Quả Kinh Doanh Của Các Doanh Nghiệp Ngành Du Lịch – Khách Sạn Niêm Yết Trên Thị Trường Chứng Khoán Việt Nam, các bạn tham khảo thêm tại tài liệu, bài mẫu điểm cao tại luanvantot.com
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LAND USE LAND COVER AND NDVI OF MIRZAPUR DISTRICT, UPRAHUL
This Dissertation explores the particular circumstances of Mirzapur, a region located in the
core of India. Mirzapur, with its varied terrains and abundant biodiversity, offers an optimal
environment for investigating the changes in vegetation cover dynamics. Our study utilizes
advanced technologies such as GIS (Geographic Information Systems) and Remote sensing to
analyze the transformations that have taken place over the course of a decade.
The complex relationship between human activities and the environment has been the focus
of extensive research and worry. As the global community grapples with swift urbanization,
population expansion, and economic progress, the effects on natural ecosystems are becoming
more evident. A crucial element of this impact is the alteration of vegetation cover, which plays a
significant role in maintaining the ecological equilibrium of our planet.Land serves as the foundation for all human activities and provides the necessary materials for
these activities. As the most crucial natural resource, its utilization by humans results in different
'Land uses,' which are determined by both human activities and the physical characteristics of the
land.
The utilization of land is impacted by human needs and environmental factors. In countries
like India, rapid population growth and the emphasis on extensive resource exploitation can lead
to significant land degradation, adversely affecting the region's land cover.
Therefore, human intervention has significantly influenced land use patterns over many
centuries, evolving its structure over time and space. In the present era, these changes have
accelerated due to factors such as agriculture and urbanization. Information regarding land use and
cover is essential for various planning and management tasks related to the Earth's surface,
providing crucial environmental data for scientific, resource management, policy purposes, and
diverse human activities.
Accurate understanding of land use and cover is imperative for the development planning
of any area. Consequently, a wide range of professionals, including earth system scientists, land
and water managers, and urban planners, are interested in obtaining data on land use and cover
changes, conversion trends, and other related patterns. The spatial dimensions of land use and
cover support policymakers and scientists in making well-informed decisions, as alterations in
these patterns indicate shifts in economic and social conditions. Monitoring such changes with the
help of Advanced technologies like Remote Sensing and Geographic Information Systems is
crucial for coordinated efforts across different administrative levels. Advanced technologies like
Remote Sensing and Geographic Information Systems
9
Changes in vegetation cover refer to variations in the distribution, composition, and overall
structure of plant communities across different temporal and spatial scales. These changes can
occur natural.
Philippine Edukasyong Pantahanan at Pangkabuhayan (EPP) CurriculumMJDuyan
(𝐓𝐋𝐄 𝟏𝟎𝟎) (𝐋𝐞𝐬𝐬𝐨𝐧 𝟏)-𝐏𝐫𝐞𝐥𝐢𝐦𝐬
𝐃𝐢𝐬𝐜𝐮𝐬𝐬 𝐭𝐡𝐞 𝐄𝐏𝐏 𝐂𝐮𝐫𝐫𝐢𝐜𝐮𝐥𝐮𝐦 𝐢𝐧 𝐭𝐡𝐞 𝐏𝐡𝐢𝐥𝐢𝐩𝐩𝐢𝐧𝐞𝐬:
- Understand the goals and objectives of the Edukasyong Pantahanan at Pangkabuhayan (EPP) curriculum, recognizing its importance in fostering practical life skills and values among students. Students will also be able to identify the key components and subjects covered, such as agriculture, home economics, industrial arts, and information and communication technology.
𝐄𝐱𝐩𝐥𝐚𝐢𝐧 𝐭𝐡𝐞 𝐍𝐚𝐭𝐮𝐫𝐞 𝐚𝐧𝐝 𝐒𝐜𝐨𝐩𝐞 𝐨𝐟 𝐚𝐧 𝐄𝐧𝐭𝐫𝐞𝐩𝐫𝐞𝐧𝐞𝐮𝐫:
-Define entrepreneurship, distinguishing it from general business activities by emphasizing its focus on innovation, risk-taking, and value creation. Students will describe the characteristics and traits of successful entrepreneurs, including their roles and responsibilities, and discuss the broader economic and social impacts of entrepreneurial activities on both local and global scales.
This document provides an overview of wound healing, its functions, stages, mechanisms, factors affecting it, and complications.
A wound is a break in the integrity of the skin or tissues, which may be associated with disruption of the structure and function.
Healing is the body’s response to injury in an attempt to restore normal structure and functions.
Healing can occur in two ways: Regeneration and Repair
There are 4 phases of wound healing: hemostasis, inflammation, proliferation, and remodeling. This document also describes the mechanism of wound healing. Factors that affect healing include infection, uncontrolled diabetes, poor nutrition, age, anemia, the presence of foreign bodies, etc.
Complications of wound healing like infection, hyperpigmentation of scar, contractures, and keloid formation.
Chapter wise All Notes of First year Basic Civil Engineering.pptxDenish Jangid
Chapter wise All Notes of First year Basic Civil Engineering
Syllabus
Chapter-1
Introduction to objective, scope and outcome the subject
Chapter 2
Introduction: Scope and Specialization of Civil Engineering, Role of civil Engineer in Society, Impact of infrastructural development on economy of country.
Chapter 3
Surveying: Object Principles & Types of Surveying; Site Plans, Plans & Maps; Scales & Unit of different Measurements.
Linear Measurements: Instruments used. Linear Measurement by Tape, Ranging out Survey Lines and overcoming Obstructions; Measurements on sloping ground; Tape corrections, conventional symbols. Angular Measurements: Instruments used; Introduction to Compass Surveying, Bearings and Longitude & Latitude of a Line, Introduction to total station.
Levelling: Instrument used Object of levelling, Methods of levelling in brief, and Contour maps.
Chapter 4
Buildings: Selection of site for Buildings, Layout of Building Plan, Types of buildings, Plinth area, carpet area, floor space index, Introduction to building byelaws, concept of sun light & ventilation. Components of Buildings & their functions, Basic concept of R.C.C., Introduction to types of foundation
Chapter 5
Transportation: Introduction to Transportation Engineering; Traffic and Road Safety: Types and Characteristics of Various Modes of Transportation; Various Road Traffic Signs, Causes of Accidents and Road Safety Measures.
Chapter 6
Environmental Engineering: Environmental Pollution, Environmental Acts and Regulations, Functional Concepts of Ecology, Basics of Species, Biodiversity, Ecosystem, Hydrological Cycle; Chemical Cycles: Carbon, Nitrogen & Phosphorus; Energy Flow in Ecosystems.
Water Pollution: Water Quality standards, Introduction to Treatment & Disposal of Waste Water. Reuse and Saving of Water, Rain Water Harvesting. Solid Waste Management: Classification of Solid Waste, Collection, Transportation and Disposal of Solid. Recycling of Solid Waste: Energy Recovery, Sanitary Landfill, On-Site Sanitation. Air & Noise Pollution: Primary and Secondary air pollutants, Harmful effects of Air Pollution, Control of Air Pollution. . Noise Pollution Harmful Effects of noise pollution, control of noise pollution, Global warming & Climate Change, Ozone depletion, Greenhouse effect
Text Books:
1. Palancharmy, Basic Civil Engineering, McGraw Hill publishers.
2. Satheesh Gopi, Basic Civil Engineering, Pearson Publishers.
3. Ketki Rangwala Dalal, Essentials of Civil Engineering, Charotar Publishing House.
4. BCP, Surveying volume 1
हिंदी वर्णमाला पीपीटी, hindi alphabet PPT presentation, hindi varnamala PPT, Hindi Varnamala pdf, हिंदी स्वर, हिंदी व्यंजन, sikhiye hindi varnmala, dr. mulla adam ali, hindi language and literature, hindi alphabet with drawing, hindi alphabet pdf, hindi varnamala for childrens, hindi language, hindi varnamala practice for kids, https://www.drmullaadamali.com
Strategies for Effective Upskilling is a presentation by Chinwendu Peace in a Your Skill Boost Masterclass organisation by the Excellence Foundation for South Sudan on 08th and 09th June 2024 from 1 PM to 3 PM on each day.
it describes the bony anatomy including the femoral head , acetabulum, labrum . also discusses the capsule , ligaments . muscle that act on the hip joint and the range of motion are outlined. factors affecting hip joint stability and weight transmission through the joint are summarized.
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Martin Kaupp, Michael B4hl,
Vladimir G. Malkin
Calculation of NMR and EPR Parameters
Calculation of NMR and EPR Parameters. Theory and Applications.
Edited by Martin Kaupp, Michael B4hl, Vladimir G. Malkin
Copyright 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 3-527-30779-6
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Further Titles of Interest:
J. Gasteiger (Ed.)
Handbook of Chemoinformatics
From Data to Knowledge
4 Volumes
2003, ISBN 3-527-30680-3
Ch. Schorn
NMR Spectroscopy: Data Acquisition
2nd Edition
2004, ISBN 3-527-31070-3
F. Gerson, W. Huber
Electron Spin Resonance Spectroscopy of Organic Radicals
2003, ISBN 3-527-30275-1
O. Zerbe (Ed.)
BioNMR in Drug Research
2003, ISBN 3-527-30465-7
P. Carloni, F. Alber (Eds.)
Quantum Medicinal Chemistry
2003, ISBN 3-527-30456-8
D. M. Grant, R. K. Harris (Eds.)
Encyclopedia of Nuclear Magnetic Resonance
9 Volumes
2002, ISBN 0-470-84784-0
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Martin Kaupp, Michael B4hl, Vladimir G. Malkin
Calculation of NMR
and EPR Parameters
Theory and Applications
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Editors
Prof. Dr. Martin Kaupp
Institute of Inorganic Chemistry
University of W4rzburg
Am Hubland
97074 W4rzburg
Germany
Priv. Doz. Dr. Michael B4hl Max-
Planck-Institute for Coal Research
Kaiser-Wilhelm-Platz 1 45470
M4lheim an der Ruhr
Germany
Dr. Vladimir G. Malkin, DrSc.
Institute of Inorganic Chemistry
Slovak Academy of Sciences
Dubravska cesta 9
SK-84536 Bratislava
Slovak Republic
& This book was carefully produced. Nevertheless,
editors, authors and publisher do not warrant the
information contained therein to be free of errors.
Readers are advised to keep in mind that
statements, data, illustrations, procedural details
or other items may inadvertently be inaccurate.
Library of Congress Card No. applied for
British Library Cataloguing-in-Publication Data
A catalogue record for this book is available from
the British Library.
Bibliographic information published by
Die Deutsche Bibliothek
Die Deutsche Bibliothek lists this publication in the
Deutsche Nationalbibliografie; detailed
bibliographic data is available in the Internet at
<http://dnb.ddb.de>.
2004 WILEY-VCH Verlag GmbH & Co.
KGaA, Weinheim
All rights reserved (including those of translation
into other languages). No part of this book may be
reproduced in any form – nor transmitted or trans-
lated into machine language without written
permis-sion from the publishers. Registered
names, trade-marks, etc. used in this book, even
when not specifically marked as such, are not to
be considered unprotected by law.
Printed in the Federal Republic of Germany.
Printed on acid-free paper.
Typesetting K4hn & Weyh, Satz und Medien,
Freiburg
Printing betz-druck GmbH, Darmstadt Bookbinding
Buchbinderei J. Schäffer GmbH & Co. KG,
Gr4nstadt
ISBN 3-527-30779-6
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V
Contents
Foreword XIII
List of Contributors XV
Part A Introductory Chapters
1 Introduction: The Quantum Chemical Calculation of NMR
and EPR Parameters 3
Martin Kaupp, Michael B4hl, and Vladimir G. Malkin
2 Theory of NMR parameters. From Ramsey to Relativity, 1953 to 1983 7
Pekka Pyykk.
2.1 Introduction 7
2.2 Spin–Spin Coupling 9
2.3 Chemical Shifts 11
2.4 General Aspects 13
2.5 From 1983 to 2003 15
3 Historical Aspects of EPR Parameter Calculations 21
Frank Neese and MarkØta L. MunzarovQ
4 The Effective Spin Hamiltonian Concept from a
Quantum Chemical Perspective 33
Gerald H. Lushington
5 Fundamentals of Nonrelativistic and Relativistic Theory of NMR
and EPR Parameters 43
Werner Kutzelnigg
5.1 Introduction 43
5.2 Classical Theory of the Interaction of a Charged Particle with an
Electromagnetic Field 44
5.3 Quantum Mechanical Hamiltonians in a Time-Independent
Electromagnetic Field 50
Calculation of NMR and EPR Parameters. Theory and Applications.
Edited by Martin Kaupp, Michael B4hl, Vladimir G. Malkin
Copyright 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 3-527-30779-6
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VI Contents
5.4 Perturbation Theory of Magnetic Effects 58
5.5 Non-Relativistic Theory of EPR and NMR Parameters 62
5.6 Relativistic Theory of Magnetic Properties 69
5.7 The Leading Relativistic Corrections 72
5.8 Concluding Remarks 81
Part B NMR Parameters, Methodological Aspects
6 Chemical Shifts with Hartree–Fock and Density Functional Methods 85
Christoph van W4llen
6.1 Introduction 85
6.2 Linear Response and the Gauge Origin Problem 88
6.3 Determination of the First-Order Orbitals 90
6.4 Distributed Gauge Origins, IGLO and GIAO Approaches 92
6.5 Distributed Gauge Origins in Real Space, a “Continuous Set of
Gauge Transformations” 96
6.6 Beyond Pure Density Functional Theory 97
6.7 Conclusions 99
7 Spin–Spin Coupling Constants with HF and DFT Methods 101
Trygve Helgaker and Magdalena Pecul
7.1 Introduction 101
7.2 The Calculation of Indirect Nuclear Spin–Spin Coupling Constants 102
7.3 Examples of Applications 115
7.4 Conclusions 119
8 Electron-Correlated Methods for the Calculation of NMR Chemical Shifts 123
J4rgen Gauss and John F. Stanton
8.1 Introduction 123
8.2 Theoretical Background 125
8.3 Electron-Correlated Treatment of NMR Chemical Shifts 132
8.4 Special developments 133
8.5 Numerical Results 134
8.6 Summary and Outlook 136
9 Semiempirical Methods for the Calculation of NMR Chemical Shifts 141
Thomas Heine and Gotthard Seifert
9.1 Introduction 141
9.2 Methods 142
9.3 Representative Applications 147
9.4 Concluding Remarks: Limitations of Semiempirical Methods for the
Calculation of NMR Parameters 151
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Contents
10 Ro-Vibrational Corrections to NMR Parameters 153
Torgeir A. Ruden and Kenneth Ruud
10.1 Introduction 153
10.2 Perturbation Theory 154
10.3 Other Approaches for Calculating Vibrationally Averaged
NMR Properties 163
10.4 Examples of Vibrational Contributions to NMR Properties 164
10.5 Summary 171
11 Molecular Dynamics and NMR Parameter Calculations 175
Debra J. Searles and Hanspeter Huber
11.1 Introduction 175
11.2 Methods 176
11.3 Examples 182
11.4 Summary and Conclusions 187
12 Use of Continuum Solvent Models in Magnetic Resonance
Parameter Calculations 191
Ilaria Ciofini
12.1 Introduction 191
12.2 General Features of Continuum Models 192
12.3 Applications of Continuum Models to the Prediction of NMR
Parameters 197
12.4 Applications of Continuum Models to the Prediction of EPR
Parameters 201
12.5 Conclusions 205
13 Perturbational and ECP Calculation of Relativistic Effects
in NMR Shielding and Spin–Spin Coupling 209
Juha Vaara, Pekka Manninen, and Perttu Lantto
13.1 Introduction 209
13.2 Nuclear Shielding and Spin–Spin Coupling 210
13.3 Electronic Hamiltonian 211
13.4 Non-Relativistic Contributions 212
13.5 Relativistic Kinematics and the Spin–Zeeman Effect 213
13.6 Spin–Orbit Coupling 216
13.7 Relativistic Corrections to Shielding and Coupling 217
13.8 Conclusions 223
14 Calculation of Heavy-Nucleus Chemical Shifts.
Relativistic All-Electron Methods 227
Jochen Autschbach
14.1 Introduction 227
14.2 Methodological Aspects 229
VII
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VIII Contents
14.3 Computational Results 234
14.4 Summary 244
15 Relativistic Calculations of Spin–Spin Coupling Constants of
Heavy Nuclei 249
Jochen Autschbach and Tom Ziegler
15.1 Introduction 249
15.2 Methodological Aspects 251
15.3 Computational Results 253
15.4 Summary 262
16 Calculations of Magnetic Resonance Parameters in Solids
and Liquids Using Periodic Boundary Conditions 265
Chris J. Pickard and Francesco Mauri
16.1 Introduction 265
16.2 Cluster Approaches to Extended Systems 265
16.3 The Limitations of the Cluster Approach 266
16.4 Infinite Crystals, Periodic Boundary Conditions 267
16.5 Magnetic Resonance Parameters within Periodic Boundary
Conditions 267
16.6 Applications of the Planewave-GIPAW Method 272
16.7 Work in Progress and Future Challenges 275
16.8 Conclusion 276
17 Calculation of Nuclear Quadrupole Coupling Constants 279
Peter Schwerdtfeger, Markus Pernpointner, and Witold Nazarewicz
17.1 Introduction 279
17.2 Nuclear Quadrupole Moments 282
17.3 Field Gradients from Ab Initio Calculations 285
17.4 Field Gradients from Density Functional Calculations 288
18 Interpretation of NMR Chemical Shifts 293
Martin Kaupp
18.1 Introduction 293
18.2 Nonrelativistic Case 295
18.3 Relativistic Effects 302
18.4 Concluding Remarks 305
19 Interpretation of Indirect Nuclear Spin–Spin Coupling Constants 307
Olga L. Malkina
19.1 Introduction 307
19.2 The Dirac Vector Model of Spin–Spin Coupling 309
19.3 Decomposition into Individual Contributions 310
19.4 Visualization of Coupling by Real-Space Functions 318
19.5 Conclusions 323
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Contents
20 First-Principles Calculations of Paramagnetic NMR Shifts 325
Seongho Moon and Serguei Patchkovskii
20.1 Introduction 325
20.2 Paramagnetic Shielding Tensor: The General Case Treatment 326
20.3 Paramagnetic Shielding for an Isolated Kramers Doublet State 330
20.4 Practical Applications 333
20.5 Conclusions 337
Part C NMR Parameters, Applications
21 NMR Parameters in Proteins and Nucleic Acids 341
David A. Case
21.1 Introduction 341
21.2 Chemical Shifts, Classical Models 342
21.3 Chemical Shifts Calculations on Polypeptides and Proteins 345
21.4 Chemical Shifts in Nucleic Acids 346
21.5 Indirect Spin–Spin Couplings in Biomolecules 347
21.6 Conclusions 349
22 Characterizing Two-Bond NMR 13
C–15
N, 15
N–15
N, and 19
F–
15
N Spin–Spin Coupling Constants across Hydrogen Bonds
Using Ab Initio EOM-CCSD Calculations 353
Janet E. Del Bene
22.1 Introduction 353
22.2 Methods 354
22.3 Discussion 355
22.4 Concluding Remarks 369
23 Calculation of NMR Parameters in Carbocation Chemistry 371
Hans-Ullrich Siehl and Valerije Vrcˇek
23.1 Introduction 371
23.2 Alkyl and Cycloalkyl Cations 372
23.3 Bicyclic and Polycyclic Carbocations 379
23.4 Vinyl Cations 382
23.5 P-Stabilized Carbocations 384
23.6 Heteroatom Stabilized Carbocations 388
23.7 Conclusions 391
24 Aromaticity Indices from Magnetic Shieldings 395
Zhongfang Chen, Thomas Heine, Paul v. R. Schleyer,
and Dage Sundholm
24.1 Introduction 395
24.2 An Overview of Aromaticity Indices Based on Magnetic Shielding 395
24.3 Applications 401
24.4 Outlook 405
IX
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X Contents
25 Fullerenes 409
Thomas Heine
25.1 Introduction 409
25.2 Efficient Computation of NMR Parameters of Fullerenes
and Their Derivatives 410
25.3 Classical IPR Fullerenes 411
25.4
13
C NMR Spectra of Isomeric Fullerene Addition Compounds 413
25.5 Endohedral Fullerenes 414
25.6 Fullerene Dimers and Dimer-like Compounds 416
25.7 Solid State NMR of Fullerenes 418
25.8 Summary and Perspectives 418
26 NMR of Transition Metal Compounds 421
Michael B4hl
26.1 Introduction 421
26.2 Ligand Chemical Shifts 422
26.3 Metal Chemical Shifts 424
26.4 Spin–Spin Coupling Constants 427
26.5 Miscellaneous 428
26.6 Conclusion and Outlook 429
27 Characterization of NMR Tensors via Experiment and Theory 433
Roderick E. Wasylishen
27.1 Introduction 433
27.2 Magnetic Shielding and Chemical Shifts 434
27.3 Nuclear Spin–Spin Coupling 439
27.4 NMR Spectra of Quadrupolar Nuclei in Solids 443
27.5 Conclusions 444
28 Calculations of Nuclear Magnetic Resonance Parameters in Zeolites 449
Annick Goursot and DorothØe Berthomieu
28.1 Introduction 449
28.2 Theoretical Methods 451
28.3 NMR of Framework Elements: Structure Characterization 453
28.4
1
H NMR: Acidity and Proton Transfer 455
28.5 NMR Studies of Guest Molecules in Zeolites: in situ NMR 457
28.6 Conclusions 459
Part D EPR Parameters, Methodological Aspects
29 DFT Calculations of EPR Hyperfine Coupling Tensors 463
MarkØta L. MunzarovQ
29.1 Introduction 463
29.2 Theoretical Background 464
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29.3 The Performance of the Model 467
29.4 Concluding Remarks 479
30 Ab Initio Post-Hartree–Fock Calculations of Hyperfine Coupling Tensors
and Their Comparison with DFT Approaches 483
Bernd Engels
30.1 Introduction 483
30.2 Problems Appearing in MR-CI Computations of Aiso 485
30.3 Error Cancellations in Computations of Aiso with DFT 489
30.4 Concluding Remarks 491
31 Alternative Fermi Contact Operators for EPR and NMR 493
Vitaly A. Rassolov and Daniel M. Chipman
31.1 Introduction 493
31.2 Derivation of New Alternative Operators 494
31.3 Formal Properties of Short-Range Alternative Operators 496
31.4 EPR Calculations 499
31.5 NMR Calculations 501
31.6 Conclusions 503
32 Calculation of EPR g-Tensors with Density Functional Theory 505
Serguei Patchkovskii and Georg Schreckenbach
32.1 Introduction 505
32.2 The Physical Origin of the g-Tensor 506
32.3 DFT Expressions for g-Tensors of Isolated Molecules 508
32.4 Numerical Performance of the DFT Approaches 519
32.5 Summary and Outlook 530
33 Ab Initio Calculations of g-Tensors 533
Gerald H. Lushington
34 Zero-Field Splitting 541
Frank Neese
34.1 Introduction 541
34.2 Zero-Field Splittings in EPR Spectroscopy 542
34.3 Theory of Zero-Field Splittings 552
34.4 Calculation of Zero-Field Splittings 557
34.5 Conclusions 561
Part E EPR Parameters, Applications
35 Computation of Hyperfine Coupling Tensors to
Complement EPR Experiments 567
Fuqiang Ban, James W. Gauld, and Russell J. Boyd
XI
35.1 Introduction 567
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XII
35.2 Insight Gained from a Conventional Ab Initio Approach 568
35.3 Benchmark Results Using Conventional Methods on Static Gas-phase
Structures 568
35.4 The Performance of Contracted Pople Basis Sets for Small Radicals
Consisting Only of First-Row Atoms 570
35.5 Density Functional Theory: An Alternative to a Conventional Ab Initio
Approach 571
35.6 Consideration of Environmental Effects 572
35.7 Illustration of the Applications of DFT Methods to Biological
Radicals 574
35.8 Summary 578
36 Applications to EPR in Bioinorganic Chemistry 581
Frank Neese
36.1 Introduction 581
36.2 Biological Metal Sites 582
36.3 Concluding Remark 589
Index 593
Contents
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XIII
FOREWORD
It is difficult to overemphasize the importance of magnetic resonance techniques in
chemistry. Experimental spectra can usually be successfully interpreted empirically,
but more difficult cases require a prediction based on the electronic structure. In the
last 25 years the calculation of magnetic resonance parameters from first principles
has become a powerful research tool that can significantly enhance the utility of
magnetic resonance techniques when empirical interpretations are insufficient. This
can be crucial even for NMR spectra of organic molecules, where the interpreta-tions
are the simplest and where empirical material has been collected for half a century.
Examples can be found in such diverse fields as the identification of new fullerenes,
the use of calculated chemical shifts as probes of peptide conformation, and the study
of hydrogen bonding. Calculations play an even more important role in the inorganic
and organometallic fields, where empirical interpretations are far more difficult. The
ability to calculate NMR and EPR parameters also increases the efficacy of electronic
structure calculations. Computed energies of different struc-tures are often too close to
allow a unique identification of the stable isomer. Calcu-lated NMR spectra, however,
are often significantly different, so that even simple calculations can lead to
unambiguous identification in such cases.
The unprecedented improvement in the cost-effectiveness ratio of computers
(about six orders of magnitude over the last 20 years), and the continuing fast
pace of development, together with improved computational techniques, will
certainly make the calculation of NMR and EPR parameters more routine and
more wide-spread in the future.
This book, then, is particularly timely, edited as it is by three researchers of the
younger generation who have themselves played an important role in the develop-
ment and application of theoretical techniques. The author list includes many of
the original developers of improved theoretical methods, as well as a number of
leaders in chemical applications, offering a comprehensive coverage of the field.
The calculation of NMR and EPR parameters is less straightforward than the
calculation of most other molecular properties. Understanding the source of these
difficulties led ultimately to their successful solution. In the theory of NMR chemi-
cal shifts, for instance, Hameka has clarified many of the concepts, paving the way
to Ditchfield’s seminal work on Gauge-Independent (later Gauge-Including) Atomic
Orbitals (GIAOs). However, computers and programs in the early seventies were
Calculation of NMR and EPR Parameters. Theory and Applications.
Edited by Martin Kaupp, Michael B4hl, Vladimir G. Malkin
Copyright 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 3-527-30779-6
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XIV FOREWORD
not yet ready for calculations on chemically relevant larger molecules. A
renaissance in NMR chemical shift calculations began around a decade later,
with the Individual Gauge for Localized Orbitals (IGLO) method developed by
Kutzelnigg and co-workers, with a parallel development by Hansen and
Bouman. It took a few more years to show that the currently preferred GIAO
method can achieve similar compu-tational efficiency.
The calculation of hyperfine coupling parameters suffers from two major
difficul-ties. Firstly, electron correlation is important, particularly when the direct
effect – due to the spin density of the unpaired orbital – vanishes for reasons of
symmetry. Much of our understanding of this problem is due to Davidson’s
analysis. The other problem is high basis set sensitivity, due to the local nature
of the interaction. A possible solution for Gaussian basis sets was calculated
early on by Meyer; alterna-tive methods are discussed in the present volume.
The calculation of spin-spin coupling constants has a long history but until very
recently has received less attention than NMR shieldings, and therefore a summary of
recent progress in the field is particularly welcome. Another timely topic, both for
chemical shifts and for spin-spin couplings, is the effect of relativity. Because of its
importance in inorganic chemistry, this has been in the forefront of recent theoreti-cal
work, and is well covered in several chapters. The calculation of electric field
gradients, necessary for predicting nuclear quadrupole coupling constants, comple-
ments the calculation of NMR parameters. Some other recent topics of high interest
include the theory of NMR in paramagnetic systems, and the calculation of EPR g-
tensors and zero-field splittings. The interpretation of resonance parameters in terms
of chemical concepts, although necessarily a somewhat arbitrary procedure, is
important for the chemical community; its inclusion here fills a void.
The book covers a wide range of methods, from semi-empirical through density
functional to highly accurate correlated wave functions where vibrational
corrections become important. The chapter on extended systems will no doubt
help bridge the gap between the chemistry and the physics communities in this
area. The introduc-tory chapters, written by distinguished scholars, will be
particularly useful for any-body entering the field. Finally, the application chapters
provide broad coverage, and will be a valuable guide to future work.
In summary, this book promises to become the standard reference for the
calcula-tion of NMR and EPR parameters, and will undoubtedly stimulate
research in this fascinating and important field.
Peter Pulay Jan. 2004
Department of Chemistry and Biochemistry
Fulbright College of Arts and Sciences
University of Arkansas, Fayetteville, Arkansas
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XV
LIST OF CONTRIBUTORS
Jochen Autschbach
Department of Chemistry
University of Buffalo
State University of New York
312 Natural Sciences Complex
Buffalo, NY 14260-3000
USA
Fuqiang Ban
Department of Chemistry
Dalhousie University, Halifax
Nova Scotia
Canada B3H 4J3
Russell J. Boyd
Department of Chemistry
& Biochemistry
University of Windsor
Windsor, Ontario
Canada N9B 3P4
DorothØe Berthomieu UMR
5618 CNRS, ENSCM 8 rue
de l’Ecole Normale 34296
Montpellier CØdex 5
France
Michael B4hl
Max-Planck-Institute
for Coal Research
Kaiser-Wilhelm-Platz 1
45470 M4lheim an der Ruhr
Germany
David A. Case
Department of Molecular Biology
The Scripps Research Institute
La Jolla, CA 92037
USA
Zhongfang Chen
Computational Chemistry
Annex The University of
Georgia Athens, GA 30602-
2525 USA
Daniel M. Chipman
Radiation Laboratory
University of Notre Dame
Notre Dame, IN 46556
USA
Ilaria Ciofini
Laboratoire d’Electrochimie
et Chimie Analytique
CNRS-UMR7575
Ecole Nationale SupØrieure
de Chimie de Paris
11, Rue P. et M. Curie
75231 Paris
France
Janet E. Del Bene
Department of Chemistry
Youngstown State University
Youngstown, Ohio 44555
USA
Calculation of NMR and EPR Parameters. Theory and Applications.
Edited by Martin Kaupp, Michael B4hl, Vladimir G. Malkin
Copyright 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISBN: 3-527-30779-6
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XVI LIST OF CONTRIBUTORS
Bernd Engels
Institute of Organic Chemistry
University of W4rzburg
Am Hubland
97074 W4rzburg
Germany
James W. Gauld
Department of Chemistry
& Biochemistry
University of Windsor
Windsor, Ontario N9B
3P4 Canada
J4rgen Gauss
Institute of Physical Chemistry
University of Mainz
55099 Mainz
Germany
Annick Goursot
UMR 5618 CNRS,
ENSCM, 8 rue de l’Ecole
Normale 34296 Montpellier
CØdex 5 France
Thomas Heine
Institute of Physical Chemistry and
Electrochemistry
Technical University of Dresden
Mommsenstraße 13
01062 Dresden
Germany
Trygve Helgaker
Department of Chemistry
University of Oslo
P.O. Box 1033 Blindern
0315 Oslo
Norway
Hanspeter Huber
Department of Chemistry
The University of Basel
Klingelbergstr. 80
4056 Basel
Switzerland
Martin Kaupp
Institute of Inorganic Chemistry
University of W4rzburg
Am Hubland
97074 W4rzburg
Germany
Werner Kutzelnigg
Department of Theoretical Chemistry
Ruhr-University Bochum
44780 Bochum
Germany
Perttu Lantto
Department of Physical Sciences
P.O. Box 2000
90014 University of Oulu
Finland
Gerald H. Lushington University
of Kansas Molecular Graphics
and Modeling Laboratory 1251
Wescoe Hall Dr. Lawrence, KS
66045 USA
Vladimir G. Malkin
Institute of Inorganic
Chemistry Slovak Academy of
Sciences Dubravska cesta 9
SK-84536 Bratislava
Slovak Republic
Olga L. Malkina
Institute of Inorganic
Chemistry Slovak Academy of
Sciences Dubravska cesta 9
SK-84536 Bratislava
Slovak Republic
Pekka Manninen
Department of Chemistry
P.O. Box 55 (A.I. Virtasen aukio
1) 00014 University of Helsinki
Finland
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Francesco Mauri
Laboratoire de MinØralogie-
Cristallogr. de Paris
UniversitØ Pierre et Marie Curie
tour 16, case 115
4 Place Jussieu
75252 Paris, Cedex 05
France
Seongho Moon
Department of Molecular Biology
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, California 92037
USA
MarkØta L. MunzarovQ
National Centre
for Biomolecular Research
Faculty of Sciences
KotlQrskQ 2
61137 Brno
Czech Republic
Witold Nazarewicz
Department of Physics and Astronomy
University of Tennessee
401 Nielsen Physics Building
Knoxville, Tennessee 37996-1200
USA
Frank Neese
Max-Planck-Institute of Bioinorganic
Chemistry
Postfach 10 13 65
45470 M4lheim an der
Ruhr Germany
Serguei Patchkovskii
Steacie Institute for Molecular
Sciences National Research Council
of Canada, 100
Sussex Drive
Ottawa, Ontario K1A
0R6 Canada
LIST OF CONTRIBUTORS
Magdalena Pecul
Department of Chemistry
University of Warsaw
Pasteura 1
02-093 Warsaw
Poland
Markus Pernpointner
Faculty of Chemistry
Institute of Physical Chemistry
Ruprecht-Karls-University of
Heidelberg
Im Neuenheimer Feld 229
69120 Heidelberg
Germany
Chris J. Pickard
University of Cambridge
Cavendish Laboratory, TCM Group
Madingley Rd.
Cambridge, CB3 OHE
Great Britain
Pekka Pyykk.
Department of Chemistry
P.O. Box 55 (A.I. Virtasen aukio
1) 00014 University of Helsinki
Finland
Vitaly A. Rassolov
Department of Chemistry and
Biochemistry
University of South Carolina
691 Sumter Street
Columbia, SC 29208
USA
Torgeir A. Ruden
Department of Chemistry
University of Oslo
P.O. Box 1033 Blindern
0315 Oslo
Norway
XVII
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XVIII LIST OF CONTRIBUTORS
Kenneth Ruud
Department of
Chemistry University of
Tromsø 9037 Tromsø
Norway
Paul von Rague
Schleyer University of
Georgia Department of
Chemistry Athens, GA
30602-2556 USA
Georg Schreckenbach
University of Manitoba
Winnipeg, Manitoba, R3T
2N2 Canada
Peter Schwerdtfeger
Department of Chemistry
The University of Auckland
Private Bag 92109,
Auckland New Zealand
Debra J. Searles
School of Science
Griffith University
Brisbane, Qld 4111
Australia
Gotthard Seifert
Institute of Physical Chemistry and
Electrochemistry
Technical University of Dresden
Mommsenstr. 13
01062 Dresden
Germany
Hans-Ullrich Siehl
Department of Organic Chemistry I
University of Ulm
89069 Ulm
Germany
John F. Stanton
Institute for Theoretical
Chemistry Departments of
Chemistry and Biochemistry
The University of Texas at
Austin Austin, TX 78712 USA
Dage Sundholm
Department of Chemistry
P.O. Box 55 (A.I. Virtasen aukio
1) 00014 University of Helsinki
Finland
Juha Vaara
Department of Chemistry
P.O. Box 55 (A.I. Virtasen aukio
1) 00014 University of Helsinki
Finland
Christoph van W4llen
Technical University Berlin, Sekr. C3
Straße des 17. Juni 135
10623 Berlin
Germany
Valerije Vrcek
Faculty of Pharmacy and Biochemistry
University of Zagreb
A. Kovacica 1
10000 Zagreb
Croatia
Roderick E. Wasylishen
Department of Chemistry
Gunning/Lemieux Chemistry
Centre University of Alberta
Edmonton, Alberta T6G 2G2
Canada
Tom Ziegler
Department of Chemistry
University of Calgary
Calgary, Alberta T2N-1N4
Canada