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Heuristic intermolecular potential function for the methane–water interaction based on ab initio quantum‐mechanical calculations
Author(s) -
Harrison S. W.,
Swaminathan S.,
Beveridge David L.,
Ditchfield Robert
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140310
Subject(s) - ab initio , intermolecular force , interaction energy , quantum , chemistry , function (biology) , computational chemistry , pairwise comparison , ab initio quantum chemistry methods , potential energy , statistical physics , thermodynamics , physics , atomic physics , quantum mechanics , molecule , mathematics , statistics , evolutionary biology , biology , organic chemistry
An analytical potential function for the pairwise interaction of methane and water is reported. The function is representative of 225 ab initio quantum‐mechanical calculations of the intermolecular interaction using 6–31G self‐consistent‐field molecular‐orbital theory. The statistical parameters of the curve fitting are given and isoenergy contour maps of the interaction energy are presented and discussed.