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A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule
Author(s) -
Afzal M.,
Frost A. A.
Publication year - 1973
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.560070107
Subject(s) - atomic orbital , molecular orbital , gaussian , molecular geometry , molecule , gaussian orbital , function (biology) , physics , computational chemistry , molecular physics , geometry , chemistry , atomic physics , electron , quantum mechanics , mathematics , evolutionary biology , biology
The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three‐ and four‐orbital electron repulsion terms.