IS THE HYPERVALENT RADICAL SIH5 A STABLE SPECIES - AN ABINITIO STUDY

被引：16

作者：

VOLATRON, F

MAITRE, P

PELISSIER, M

机构：

[1] Laboratoire de Chimie Théorique (associated with the CNRS, UA 506), Université de Paris-Sud

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)87048-V

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：

Ab initio calculations have been performed at various levels on the SiH5 hypervalent radical in D3h and C4v symmetry. Optimization at UHF and UMP2 are presented for these structures and show that both of them are neither stable nor metastable species. The calculation of a potential energy surface at the CASSCF level confirms the transition state nature of the radical in its D3h geometry. © 1990.

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页码：49 / 53

页数：5

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