Potential energy surfaces of the first three singlet states of CH3Cl

被引：11
|
作者：
Granucci, Giovanni [1 ]
Medders, Gregory [2 ]
Maria Velasco, Ana [3 ]
机构：
[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
[2] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA
[3] Univ Valladolid, Dept Quim Fis & Quim Inorgan, Fac Ciencias, E-47005 Valladolid, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 500卷 / 4-6期
基金：
美国国家科学基金会;
关键词：
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; METHYL-CHLORIDE; 193.3; NM; PHOTODISSOCIATION; DISSOCIATION; SPECTROSCOPY; SPECTRUM; DYNAMICS; HYDROGEN;
D O I：
10.1016/j.cplett.2010.10.011
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 photodissociation of CH3Cl is an important source of atmospheric chlorine atoms. To more fully understand this reaction, potential energy surfaces of the ground state X(1)A' and the first two excited singlets (2(1)A' and 1(1)A '', corresponding to the degenerate E-1 at the ground state C-3 nu equilibrium geometry) of CH3Cl have been constructed through ab initio Complete Active Space SCF calculations. AX(1)A'/2(1)A' conical intersection was located, and the importance of this feature in the photolysis of the C-H bond after photoexcitation at 193 nm is discussed. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：202 / 206
页数：5
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