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Pair density analysis of semiempirical wave functions: Study of water molecule including environmental effects
Author(s) -
Constanciel R.,
Gritli H.
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.560170603
Subject(s) - cndo/2 , wave function , molecule , computational chemistry , statistical physics , physics , chemistry , atomic physics , quantum mechanics
The pair‐density‐analysis method is applied to the study of CNDO /2 wave functions of the water molecule in various configurations. Particular attention is devoted to the modifications introduced by the consideration of environmental effects. The validity of the separated pair approximation is discussed and a detailed analysis of group functions is given.