An ab initio potential energy surface and vibrational energy levels of HXeBr

被引：0

作者：

Zheng Guo Huanga En Cui Yanga Dai Qian Xieb a Chemistry and Life Science CollegeTianjin Normal UniversityTianjin China b Institute of Theoretical and Computational ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing China ^{[300387
,210093
]}

机构：

来源：

ChineseChemicalLetters | 2008年 / 05期

关键词：

HXeBr; Vibrational energy level; Potential energy surface;

D O I：

暂无

中图分类号：

O611.3 [性质];

学科分类号：

070301 ; 081704 ;

摘要：

<正>A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points.These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction(icMRCI+Q)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 HXeBr. Based on the obtained potentials,low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.

引用

页码：627 / 630

页数：4

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