Theoretical study of the dehydrogenate reaction of H2S by Sc+(1D)

被引：0
|
作者：
Ye, S [1 ]
机构：
[1] Yunnan Univ, Dept Chem, Kunming 650091, Peoples R China
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2001年 / 82卷 / 02期
关键词：
ab initio; dehydrogenation reaction; reaction path; reaction mechanism; potential energy surface;
D O I：
10.1002/1097-461X(2001)82:2<60::AID-QUA1015>3.0.CO;2-O
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 reaction Sc+(D-1) + H2S --> Sc+S + H-2 is theoretically investigated by ab initio MO methods. Two possible reaction channels on the singlet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface were studied, the molecular complex, the S-H insertion products and the transition states for the reaction. In addition the singlet and triplet PESs of this reaction system are compared in an investigation the chemistry of excited electronic state. (C) 2001 John Wiley & Sons, Inc.
引用
收藏
页码：60 / 64
页数：5
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