Theoretical Studies on the Potential Energy Surface and Vibrational Energy Levels of HXeBr

被引：0
|
作者：
黄正国 [1 ]
杨恩翠 [1 ]
谢代前 [2 ]
机构：
[1] Chemistry and Life Science College, Tianjin Normal University,Tianjin , China
[2] Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University,Nanjing ,
来源：
结构化学 | 2009年 / 28卷 / 05期
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中图分类号：
O611.3 [性质];
学科分类号：
摘要：
The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction(icMRCI + Q).The stabilities and dissociation barriers are identified from the potential energy surface.The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr.Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.
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页码：569 / 576
页数：8
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