Ab initio double-ζ (D95) valence bond calculations for the ground states of S2N2 and S42+

被引：16

作者：

Klapötke, TM

Li, JB

Harcourt, RD

机构：

[1] Univ Munich, Chair Inorgan Chem, D-81377 Munich, Germany

[2] SciNet Technol, San Diego, CA 92129 USA

[3] Univ Melbourne, Sch Chem, Melbourne, Vic 3010, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 31期

关键词：

D O I：

10.1021/jp049795c

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：

The results of double-xi D95 valence-bond (VB) calculations are reported for the ground states of S2N2 and S4(2+). The Mulliken, Lowdin, and Hiberty structural weights are reported for ten Lewis structures that differ in the locations of six pi electrons. The most important Lewis structure for S2N2 is the nitrogen singlet diradical structure (I) with a structural weight of 0.47. For S4(2+) the two singlet diradical structures (XI and XII) with structural weights of 0.23 each are by far the most important individual Lewis structures.

引用

页码：6527 / 6531

页数：5

共 35 条

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