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Three‐body potential energy terms for methane trimers
Author(s) -
Novaro O.,
Castillo S.,
Kołos W.,
Leś A.
Publication year - 1981
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.560190415
Subject(s) - methane , additive function , chemistry , pairwise comparison , computational chemistry , molecule , linear combination of atomic orbitals , potential energy , atomic physics , thermodynamics , molecular physics , physics , mathematics , mathematical analysis , statistics , molecular orbital , organic chemistry
An SCF LCAO MO calculation on the methane–methane–methane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Three‐body terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependence on the geometrical arrangements of the three molecules.