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Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides

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

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 467 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80490-3

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✦ Synopsis

A relationship between ei, the energy contrrbution of the i?h localized molecular orbital, and (Rs$-= (tx'\) (~'\~l\'\, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation I/ei= m((R3)i)2'3 where m is a constant holds accurately for core, bond, and lone pair LMO densities.