Citation: Zheng Guo Huan, En Cui Yang, Dai Qian Xie. An ab initio potential energy surface and vibrational energy levels of HXeBr[J]. Chinese Chemical Letters, ;2008, 19(5): 627-630. doi: 10.1016/j.cclet.2008.03.019 shu

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

a Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, China;
b Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

Received Date: 17 December 2007

A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from morethan 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interactionmethod with the Davidson correction (icMRCI+Q) and large basis sets. The stabilities and dissociation barriers are identified fromthe 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 tobe in good agreement with the available experimental band origins.
- HXeBr,
- Vibrational energy level,
- Potential energy surface
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