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Limits on the localized interpretation of molecular orbital wavefunctions

โœ Scribed by R. Daudel; M.E. Stephens; E. Kapuy; C. Kozmutza

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
540 KB
Volume
40
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A new measure of orbital localiwbility is proposed. The actual improvement in classical electrostatic interpretations of elcctronie energy contributions on localization of CHg, NH3, H20, NF and NC LCAO wavefunctions is computed to be small. Substantial vttlence LMO spztiat overlappiq remains. A Borg-standiu~ goal of quantum chemistry has been the estabIishing of a theoretically rigorous quantum analogtie of the intuitive Lewis [I ] descr$tion of molecular electronic structure f2,3]. That a modet of s~tf@y relatively well-localized electron pairs may not be compatible with the properties of oneparticle SchrGdinger coordinate-space representation

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