The electronic spectrum of trichloromethanol Cl3COH:: an ab initio study

被引：3
|
作者：
Schnell, M [1 ]
Mühlhäuser, M [1 ]
Peyerimhoff, SD [1 ]
机构：
[1] Univ Bonn, Inst Theoret & Phys Chem, D-53115 Bonn, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 361卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(02)00730-3
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 electronic spectrum of trichloromethanol Cl3COH is predicted by multi-reference configuration interaction calculations up to 8.5 eV. The first dipole-allowed transitions are calculated at 6.8 eV (1(1)A(n) <-- X(1)A') and 7.1 eV (2(1)A(n) <-- X(1)A') followed by two transitions at 7.2 eV (2(1)A' <-- X(1)A') and 7.7 eV (3(1)A' <-- X(1)A'). The largest oscillator strength (f = 0.145) is obtained for the sigma --> sigma*-type excitation 3(1)A", <-- X(1)A' computed around 8 eV. The corresponding triplet states are also given. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码：1 / 7
页数：7
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