引用本文:
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
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
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
An ab initio potential energy surface and vibrational energy levels of HXeBr
摘要:
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.
English
An ab initio potential energy surface and vibrational energy levels of HXeBr
Abstract:
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.
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Key words:
- HXeBr
- / Vibrational energy level
- / Potential energy surface
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