✦ LIBER ✦

Pair density analysis of semiempirical wave functions: Study of water molecule including environmental effects

✍ Scribed by R. Constanciel; H. Gritli

Book ID: 104579845
Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 833 KB
Volume: 17
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560170603

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✦ Synopsis

Abstract

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.

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