VALENCE AND HYPERVALENCE IN COMPOUNDS WITH 2ND-ROW ELEMENTS

被引：4

作者：

JUG, K

FASOLD, E

机构：

[1] Universität Hannover, Hannover, D-3000

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 41卷 / 05期

关键词：

D O I：

10.1002/qua.560410505

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A recently introduced concept of charge and valence for ab initio wave functions is applied to molecules with second-row elements. Mulliken and Lowdin charges and their valence counterparts by Mayer and Gopinathan-Jug are calculated for selected molecules with 4-31G and 6-31G* wave functions and compared with results derived from the new valence concept. It is concluded that the term hypervalence can be reasonably used in phosphorus compounds PF5 and PCl5 and sulfur compounds SO3 and SF6.

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页码：687 / 694

页数：8

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