Ab initio study of the electronic spectrum of C2H2+.: I.: Vertical spectrum and angular potential curves

被引：13
|
作者：
Peric, M
Engels, B
Hanrath, M
机构：
[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
[2] Univ Belgrade, Fac Phys Chem, YU-11000 Belgrade, Yugoslavia
来源：
CHEMICAL PHYSICS | 1998年 / 238卷 / 01期
关键词：
D O I：
10.1016/S0301-0104(98)00294-8
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：
Results of ab initio MRD-CI calculations of the vertical spectrum and trans-bending, cis-bending and torsional potential energy curves for low-lying doublet electronic states of the acetylene cation are presented. At the linear nuclear geometry these states correlate with X (2)Pi(u), 1 (2)Sigma(g)(+), 1 (2)Pi(g), 1 (2)Phi(g), 1 (2)Sigma(u)(+), and 2 (2)Pi(g), all of them being of predominantly valence character. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：33 / 46
页数：14
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