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Nonadditivity of the SCF interaction energy in the (LiH) 3 complex
Author(s) -
Szczȩśniak Małgorzata M.,
Ratajczak Henryk
Publication year - 1980
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.560170604
Subject(s) - trimer , hypersurface , chemistry , ab initio , interaction energy , binding energy , molecule , energy (signal processing) , computational chemistry , atomic physics , chemical physics , physics , dimer , quantum mechanics , mathematics , organic chemistry , mathematical analysis
Abstract The role of nonadditivity of the interaction energy between three LiH molecules was investigated within the SCF ab initio framework. The nonadditive part of the interaction energy is more important in the case of a cyclic structure than in a linear trimer, and is stabilizing in both cases. The value of the ratio of three‐body and two‐body terms for different points on the energy hypersurface is discussed.