The pseudo-Jahn-Teller effect: a CASSCF diagnostic

被引：42

作者：

Bearpark, MJ ^{[1
]}

Blancafort, L ^{[1
]}

Robb, MA ^{[1
]}

机构：

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

来源：

MOLECULAR PHYSICS | 2002年 / 100卷 / 11期

关键词：

D O I：

10.1080/00268970110105442

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 simple test for the pseudo-Jahn-Teller effect is proposed, based on the behaviour of a CASSCF frequency calculation when symmetry is restricted. The test suggests that the pseudo-Jahn-Teller effect operates at the D-2h transition structure of S-0 pentalene and the D-8h transition structure of S-0 cyclooctatetraene. The D-4h transition structure of S-0 cyclooctatetraene is not subject to a pseudo-Jahn-Teller distortion according to this test. Our interpretation of the pseudo-Jahn-Teller effect differs from the conventional one based on a single-transition (CIS-like) approximation.

引用

页码：1735 / 1739

页数：5

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