✦ LIBER ✦

Molecular electrostatic potentials from PCILO wave functions

✍ Scribed by R. Lochmann; G. Peinel; T. Weller

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 433 KB
Volume: 20
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560200507

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✦ Synopsis

Abstract

The molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the approximation of fixed standard bond polarities could be introduced in order to reproduce shape and values of the potential with a sufficient degree of accuracy.

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