ACCURATE CONFIGURATION-INTERACTION CALCULATIONS OF THE HYPERFINE INTERACTIONS IN THE BENZENE CATION

被引：36

作者：

HUANG, MB

LUNELL, S

机构：

[1] Department of Quantum Chemistry, Uppsala University, Box 518, S- 751 20, Uppsala

[2] Department of Modem Chemistry, University of Science and Technology of China, Hefei, Anhui

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 10期

关键词：

D O I：

10.1063/1.458328

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 states 2B2g and 2B1g of the benzene cation have been studied at the ab initia CI level. Relative energies indicate that the 2B2g state is more stable (the ground state), and the calculated isotropic and anisotropic hyperfine coupling constants for the 2B2g state are in good agreement with the values observed at 4.2 K. © 1990 American Institute of Physics.

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页码：6081 / 6083

页数：3

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