Jahn-Teller distortions in the radical cations of cyclopropane and allene

被引：82

作者：

Haselbach, E. ^{[1
]}

机构：

[1] Univ Basel, Inst Phys Chem, CH-4003 Basel, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 04期

关键词：

D O I：

10.1016/0009-2614(70)80325-6

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：

The Jahn-Teller distorted equilibrium geometries of the radical cations of cyclopropane and allene have been investigated using the MINDO/2 method. For C3H6+, two different structures of C-2v symmetry with almost equal heats of formation were found. Energy minimisation of C3H4+ yields a structure of D-2 symmetry with a dihedral angle between the CH2 groups of 38 degrees. The theoretical Jahn-Teller splitting for those molecules is compared to the experimental data obtained by photoelectron spectroscopy.

引用

页码：428 / 430

页数：3

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