The fragmentation of ethanol cation under an electric field: An ab initio/RRKM study

被引：4
|
作者：
Lu, Hsiu-Feng
Li, F.-Y.
Lin, Chun-Chin
Nagaya, K.
Chao, Ito
Lin, S. H.
机构：
[1] Acad Sinica, Inst Chem, Taipei 115, Taiwan
[2] Natl Chung Hsing Univ, Dept Chem, Taichung 402, Taiwan
[3] Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 443卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2007.06.063
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：
We present a theoretical study of ethanol cation under an electric field due to the existence of laser field in order to understand the influence of electric field on the mass spectrum of ethanol. The electric field was applied to the four major reaction channels of an ethanol cation, such as the conversion between C2H5OH+ and c-C2H5OH+, CH3-elimination and two alpha-H-eliminations, respectively. The correlation between product distribution and field strength is quite complex due to the different responses of the reactants and transition states toward the external electric field. This makes the product distribution change as field strength varies. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：178 / 182
页数：5
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