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A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides

✍ Scribed by R. Daudel; J. D. Goddard; I. G. Csizmadia

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 405 KB
Volume: 11
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560110111

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✦ Synopsis

Abstract

Ab initio calculations have been performed on selected first‐row hydrides with a large Gaussian basis set. Energy localized molecular orbitals (LMO'S) were computed and analysed in terms of their sizes and shapes. The total molecular electronic energy was partitioned into components which may be associated with an MO, and the relationship between the sizes and energies of such orbitals was examined. It was found that a simple energy–size relationship exists for core LMO'S but only approximately holds for bond LMO'S.

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