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Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten‐electron hydrides
Author(s) -
Daudel R.,
Stephens M. E.,
Csizmadia I. G.,
Kozmutza C.,
Kapuy E.,
Goddard J. D.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110410
Subject(s) - molecular orbital , dipole , atomic orbital , molecular orbital theory , non bonding orbital , chemistry , moment (physics) , lone pair , molecular physics , atomic physics , physics , electron , computational chemistry , quantum mechanics , molecule
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.