Ab initio CASSCF and MRSDCI calculations of the (C6H6)(2)(+) radical

被引：19

作者：

Miyoshi, E ^{[1
]}

Ichikawa, T ^{[1
]}

Sumi, T ^{[1
]}

Sakai, Y ^{[1
]}

Shida, N ^{[1
]}

机构：

[1] NAGOYA INST TECHNOL,DEPT CHEM,SHOWA KU,NAGOYA,AICHI 466,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 275卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)00773-2

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：

Ab initio complete active space self-consistent field (CASSCF) and multireference singly and doubly excited configuration interaction (MRSDCI) calculations were performed for the (C6H6)(2)(+) radical. The calculations revealed that the global minima of the ground state of(C6H6)(2)(+) are at distorted C-2h geometries. Sandwich (D-6h) and T-shaped (C-2v) structures are higher in energy than the minima by 0.4 and 3.7 kcal/mol, respectively. The calculated binding energy is 15.0 kcal/mol compared with an observed value of 20.6 +/- 1.0 kcal/mol. The excitation energies of low-lying excited states are discussed. (C) 1997 Elsevier Science B.V.

引用

页码：404 / 408

页数：5

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