An ab initio potential energy surface and vibrational energy levels of HXeBr |
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Authors: | Zheng Guo Huang En Cui Yang Dai Qian Xie |
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Institution: | 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 |
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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.2008 Zheng Guo Huang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved. |
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Keywords: | HXeBr Vibrational energy level Potential energy surface |
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