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Molecular modelling with spherical Gaussians
Author(s) -
Ford B.,
Hall G. G.,
Packer J. C.
Publication year - 1970
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.560040508
Subject(s) - transferability , molecule , wave function , interpretation (philosophy) , computational chemistry , lone pair , chemistry , stability (learning theory) , molecular physics , thermodynamics , chemical physics , physics , atomic physics , mathematics , computer science , organic chemistry , statistics , logit , programming language , machine learning
Abstract A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH 4 , C 2 H 6 , cyclo‐propane, H 2 O, CH 2 O and C 2 H 4 . They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.