The study of bond selective photochemistry in CH2BrCl

被引：0
作者：
Li, Lan [1 ]
Li, Zonghe [2 ]
机构：
[1] Shanghai Inst Technol, Coll Sci, Shanghai 200235, Peoples R China
[2] Being Normal Univ, Coll Chem, Beijing 100875, Peoples R China
来源：
2011 INTERNATIONAL CONFERENCE ON FUZZY SYSTEMS AND NEURAL COMPUTING (FSNC 2011), VOL III | 2011年
关键词：
photodissociation; bond selectivity; oscillator strengths; BINDING-ENERGY; 193; NM; PHOTODISSOCIATION; SPECTRA;
D O I：
暂无
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
The photodissociation of chlorobromomethane (CH2BrCl) has been studied using unrestricted Hartree-Fock (UHF), configuration-interaction-singles (CIS), and complete active space self-consistent field (CASSCF) levels. The result of oscillator strengths indicate that the photochemistry reactions of CH2BrCl are processes where the n(Br) ->sigma*(C-Br) transition are excited to repulsive states leading to direct carbon-bromine bond breaking reactions. And the 1A' -> 1A' state is the important transition in photolysis of chlorobromomethane.
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收藏
页码：360 / 362
页数：3
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