Theoretical study on the potential energy surface and vibrational energy levels of HXeI

被引：4
作者：
Huang, Zheng Guo [1 ]
Yang, En Cui [1 ]
Xie, Dai Qian [2 ]
机构：
[1] Tianjin Normal Univ, Chem & Life Sci Coll, Tianjin 300387, Peoples R China
[2] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
来源：
CHINESE CHEMICAL LETTERS | 2008年 / 19卷 / 04期
关键词：
HXeI; vibrational energy level; potential energy surface;
D O I：
10.1016/j.cclet.2008.01.041
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The potential energy surface for the electronic ground state of the HXeI molecule is constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCI + Q) method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeI. Based on the obtained potentials, vibrational energy levels of HXeI are calculated using the Lanczos algorithm. Our theoretical results are in excellent agreement with the available observed values. (c) 2008 Zheng Guo Huang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
引用
收藏
页码：501 / 504
页数：4
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