✦ LIBER ✦

A study of molecular one-electron properties in terms of localized molecular orbital components

✍ Scribed by John D. Goddard; Imre G. Czizmadia

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 500 KB
Volume: 12
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560120112

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✦ Synopsis

Abstract

A number of molecular one‐electron progperties have been analyzed by partitioning their electronic components over energy localized molecular orbitals (LMO). The ammonia and ethane molecules, calculated in an Approximately double zeta qualtiy basis set, were considered. The partitioning of the electronic components of certain one‐electron properteies over LMO allows a quantitative rationalization of the sensitivity of certain properties to basis set effects due to the differeing degree of difficulty of accurately determining different LMO as measures of the molecular electron density.

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