A CASSCF study of the cyclopentadienyl radical: conical intersections and the Jahn-Teller effect

被引：41

作者：

Bearpark, MJ ^{[1
]}

Robb, MA ^{[1
]}

Yamamoto, N ^{[1
]}

机构：

[1] Univ London Kings Coll, Dept Chem, London WC2R 2LS, England

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1999年 / 55卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

CASSCF; Jahn-Teller effect; conical intersections;

D O I：

10.1016/S1386-1425(98)00267-4

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The D-5h Jahn-Teller crossing and associated C-2v minima and saddle points in cyclopentadienyl have been optimised at the CASSCF/cc-pVDZ level of theory. The C-2v structures were characterised by computing analytic force constants. Zero point energies calculated for all C5H4D and C5HD4 isomers ofthe C-2v minima suggest an alternative interpretation of the experimentally observed degeneracy resolution (L. Yu, D.W. Cullin, J.M. Williamson, T.A. Miller, J. Chem. Phys. 98 (1993) 2682). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：639 / 646

页数：8

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