Dissociation of benzene dication [C6H6]2+:: Exploring the potential energy surface

被引：29
作者：
Anand, S
Schlegel, HB [1 ]
机构：
[1] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA
[2] Wayne State Univ, Inst Comp Sci, Detroit, MI 48202 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 50期
关键词：
D O I：
10.1021/jp053907y
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 singlet potential energy surface for the dissociation of benzene dication has been explored, and its three major dissociation channels have been studied: C6H62+ -> C3H3+ + C3H3+, C4H3+ + C2H3+, and C5H3+ + CH3+. The calculated energetics suggest that the products will be formed with considerable translational energy because of the Coulomb repulsion between the charged fragments. The calculated energy release in the three channels shows a qualitative agreement with the experimentally observed kinetic energy release. The formation of certain intermediates is found to be common to the three dissociation channels.
引用
收藏
页码：11551 / 11559
页数：9
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