JAHN-TELLER EFFECT IN CYCLOPENTADIENYL RADICAL - DELOCALIZED VIBRONIC VALENCE ISOMERIZATION

被引：34

作者：

MEYER, R

GRAF, F

HA, TK

GUNTHARD, HH

机构：

[1] Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80370-X

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：

Apparent D5h symmetry from experiments for C5H5 may be due to delocalization of vibronic wavefunctions. Ab initio (STO-3G) results for skeletal distortions yielded the largest stabilizationfor E′2 CC stretching with minima 14.5 kal mol-1 below the D5h point, separated by barriers of 3.5 kcal mol-1. Wavefunctions calculated for this two-dimensional finite nuclear motion interacting with two electronic states indicate considerable delocalization for both vibronic ground (E″1) and first excited (E″2) states. © 1979.

引用

页码：65 / 71

页数：7

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