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This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz301064w Quantum Dynamics of the HO + CO H + CO2 Reaction on an Accurate Potential Energy Surface
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The structure of valence electronic orbitals of a molecule determines the majority of chemical properties. Generation of high-order harmonic frequencies from atomic sources has been directly related to the electronic structure of the atom, (1) and extended as far as tomographic reconstruction of linearly symmetric polyatomic molecular systems with some success. (2,3,4)
However, because of the increased resolution of these reconstructions, discrimination of fine details of the orbital reconstructions reveals some inconsistencies in the orbital shapes when compared with past models & theoretical calculations. (2) There are several proposed corrections to the Strong Field Approximation (SFA) that currently underlies tomographic reconstruction as well as all other experiments that use high harmonic generation (HHG) to probe molecular systems. (5,6,7)
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1. Lewenstein et al. Phys Rev A 49 (3) 1994.
2. Salieres, Maquet, Haessler, Caillat, Taieb. Rep. Prog. Phys. 75 (2012) 062401.
3. Li, Liu, Yang, Song, Zhao, Lu, Li, Xu. Opt. Ex. 21 (6) 2013. 7599.
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Certified as an ISO/IEC 27001: Information Security Management Systems (ISMS) Lead Implementer, Data Protection Officer, and Cyber Risks Analyst, Denis brings a heightened focus on data security, privacy, and cyber resilience to every endeavor.
His expertise extends across a diverse spectrum of reporting, database, and web development applications, underpinned by an exceptional grasp of data storage and virtualization technologies. His proficiency in application testing, database administration, and data cleansing ensures seamless execution of complex projects.
What sets Denis apart is his comprehensive understanding of Business and Systems Analysis technologies, honed through involvement in all phases of the Software Development Lifecycle (SDLC). From meticulous requirements gathering to precise analysis, innovative design, rigorous development, thorough testing, and successful implementation, he has consistently delivered exceptional results.
Throughout his career, he has taken on multifaceted roles, from leading technical project management teams to owning solutions that drive operational excellence. His conscientious and proactive approach is unwavering, whether he is working independently or collaboratively within a team. His ability to connect with colleagues on a personal level underscores his commitment to fostering a harmonious and productive workplace environment.
Date: May 29, 2024
Tags: Information Security, ISO/IEC 27001, ISO/IEC 42001, Artificial Intelligence, GDPR
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Jz301064w Guo Presentation
- 1. Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface Jianyi Ma, Jun Li, and Hua Guo* Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States *E-mail: hguo@unm.edu. J. Phys. Chem. Lett. 2012, Vol. 3, 2482 -2486 1
- 2. Motivations HO+COHOCOH+CO2 is one of most important combustion reactions. Previous attempts to elucidate reaction dynamics were hampered by inaccuracies in potential energy surface. Accurate quantum dynamics is necessary because of tunneling, but challenging due to heave atoms and deep wells. Globally accurate PES: Base on ~35000 UCCSD(T) F12b/AVTZ points. JCP, 136, 041103 (2012) Proprietary and Confidential 2 American Chemical Society
- 3. Results Quantum reaction probability (J=0): Small but monotonically increasing reaction probability. Enhancement by OH vibrational excitation. Tunneling important as PQCT<PQM at lower collision energy. The complex forming reaction experiences bottlenecks in both entrance and exit channels. Proprietary and Confidential 3 American Chemical Society
- 4. Results Rate constant (J-shifting approximation): Better agreement with experimental data than that on an earlier (LTSH) potential energy surface, due apparently to improvement in potential energy surface In reasonable agreement with QCT results. Proprietary and Confidential 4 American Chemical Society
- 5. Conclusions Full-dimensional quantum scattering calculations on the new ab-initio-based HOCO PES yield a better agreement with experimental rate constants. They also confirm the promotional effect of the OH vibrational excitation on the reactivity and the importance of tunneling in this reaction. This work paves the way for more extensive quantum scattering calculations that would include J > 0 partial waves and possibly final-state resolution. Acknowledgments This work was funded by Department of Energy (DE-FG02-05ER15694). We thank J. M. Bowman and D. H. Zhang for stimulating discussions. Proprietary and Confidential 5 American Chemical Society