IMPORTANCE OF MULTICENTER BONDING IN THE STRUCTURE OF SI3C3

被引：35

作者：

MUHLHAUSER, M ^{[1
]}

FROUDAKIS, G ^{[1
]}

ZDETSIS, A ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

[1] UNIV PATRAS,DEPT PHYS,GR-26110 PATRAS,GREECE

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89214-3

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：

We have investigated the nature of the chemical bonding in the ground state of the Si3C3 cluster on the ab initio level. In this state the molecule shows a pyramid-like structure of C(s) geometry, which is stabilized against competing structures by the formation of multicenter bonds. This finding is supported by two kinds of population analysis. In order to facilitate future experimental characterization, we have also calculated 1 s chemical shifts, the dipole moment, harmonic vibrational frequencies and IR intensities for this system.

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页码：617 / 623

页数：7

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