Intermolecular Interaction Of Water Hexamer

Intermolecular interaction of water hexamer water hexamer ,[object Object],[object Object]

Contents ,[object Object],[object Object],[object Object],[object Object]

Contents ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Intermolecular Interaction ,[object Object],[object Object],[object Object],[object Object],[object Object]

Water Cluster ,[object Object],[object Object]

Water Cluster The Cambridge Cluster Database

Water Cluster ,[object Object],[object Object],[object Object],[object Object],[object Object]

Energy Decomposition Analysis (EDA) ,[object Object],[object Object],* THE JOURNAL OF CHEMICAL PHYSICS 131 , 014102 (2009) Electrostatic Energy Exchange Energy Repulsion Energy Polarization Energy Dispersion Energy Total Energy -8.41 -8.85 16.01 -2.38 -1.33 -4.95

Contents ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Experimental Studies ,[object Object]

Experimental Studies ,[object Object],[object Object],[object Object]

Theoretical Studies ,[object Object],[object Object],[object Object]

Target of Investigation ,[object Object],[object Object]

Method of Investigation ,[object Object],[object Object],[object Object],* THE JOURNAL OF CHEMICAL PHYSICS 131 , 014102 (2009)

Method of Investigation ,[object Object],[object Object],* THE JOURNAL OF CHEMICAL PHYSICS 131 , 014102 (2009)

Intermolecular Interactions of Water Hexamers Unit: kcal/mol Cluster ΔE pre ΔE es ΔE ex ΔE rep ΔE pol ΔE disp ΔE total Prism +1.32 -81.98 -103.15 +187.66 -34.69 -15.26 -46.09 Cage +1.28 -82.67 -105.31 +192.51 -36.58 -15.28 -46.05 Bag +1.52 -82.36 -107.29 +197.61 -40.27 -14.10 -44.88 Chair +1.32 -81.87 -105.83 +196.33 -43.03 -11.87 -44.95 Boat-1 +1.33 -80.04 -103.75 +192.30 -41.82 -11.98 -43.96 Boat-2 +1.30 -79.64 -103.09 +191.02 -41.62 -11.84 -43.87 Book-1 +1.37 -83.38 -107.24 +197.70 -40.39 -13.84 -45.78 Book-2 +1.40 -83.14 -106.79 +196.80 -39.81 -13.92 -45.46

Intermolecular Interactions of Water Hexamers ,[object Object],[object Object],[object Object]

Many-body interactions ,[object Object],[object Object]

Many-body interactions ,[object Object],[object Object],[object Object]

Many-body interactions Unit: kcal/mol Cluster ΔE es ΔE ex ΔE rep ΔE pol ΔE disp ΔE total Two-Body Interaction Prism -81.98 -103.15 +188.49 -25.82 -15.15 -37.64 Cage -82.67 -105.30 +193.30 -27.54 -15.18 -37.43 Bag -82.36 -107.30 +198.45 -29.44 -15.03 -34.55 Chair -81.86 -105.85 +196.95 -29.98 -11.71 -32.39 Boat-1 -80.05 -103.76 +192.95 -29.34 -11.77 -31.98 Boat-2 -79.63 -103.10 +191.67 -29.11 -11.69 -31.87 Book-1 -83.38 -107.26 +198.36 -29.50 -13.67 -35.36 Book-2 -83.14 -106.79 +197.44 -29.25 -13.72 -35.46 Three-Body Interaction Prism -81.98 -103.15 +188.26 -27.93 -15.15 -39.94 Cage -82.67 -105.31 +193.09 -29.69 -15.20 -39.78 Bag -82.35 -107.29 +198.23 -31.89 -15.03 -34.55 Chair -81.86 -105.82 +196.80 -32.78 -11.68 -35.35 Boat-1 -80.04 -103.76 +192.78 -32.04 -11.78 -34.84 Boat-2 -79.64 -103.16 +191.62 -31.86 -11.68 -34.70 Book-1 -83.38 -107.24 +198.19 -31.95 -13.68 -38.05 Book-2 -83.13 -106.79 +197.28 -31.67 -13.74 -38.05 Four-Body Interaction Prism -81.98 -103.15 +188.05 -30.10 -15.18 -42.35 Cage -82.67 -105.31 +192.88 -31.91 -15.21 -42.22

Many-body interactions ,[object Object],[object Object],[object Object],[object Object]

Acknowledgment ,[object Object],[object Object],[object Object],[object Object],[object Object]

Intermolecular Interaction Of Water Hexamer

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