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Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides

✍ Scribed by R. Daudel; M. E. Stephens; I. G. Csizmadia; C. Kozmutza; E. Kapuy; J. D. Goddard

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
871 KB
Volume
11
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Ab initio double‐zeta quality molecular orbital calculations have been carried out on an extensive series of ten‐electron hydrides. The Edmiston–Ruedenberg energy‐localized molecular orbitals were calculated and the total molecular and localized orbital densities analyzed in terms of dipole moments, contour plots, and a simplified model for the orbital density involving analysis of the first and second moments. The simplified moment analysis model may be easily visualized in terms of threedimensional geometric objects, spheres, and ellipsoids. The model summarizes the information on the effective functional distribution inherent in the more detailed orbital contour plots in a clear and concise manner.

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