Theoretical Studies on the Potential Energy Surface and Vibrational Energy Levels of HXeBr |
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| Authors: | HUANG Zheng-Guo YANG En-Cui XIE Dai-Qian |
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| Affiliation: | 1. Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, China
2. Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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| Abstract: | 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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| Keywords: | HXeBr vibrational energy level potential energy surface |
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