| Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl |
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| 作者单位： | HUANG ZhengGuo（Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China） ;XIE DaiQian（Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China） ;ZHU Hua（Department of Chemistry, Sichuan University, Chengdu 610064, China） ; |
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| 基金项目： | 国家自然科学基金;中国博士后科学基金;江苏省博士后科学基金 |
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| 摘 要： | The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using the internally contracted multi-reference configuration interaction with theDavidson correction(icMRCI Q)method and large basis sets.The stabilities and dissociation barriersare identified from the potential energy surfaces.The three-body dissociation channel is found to bethe dominate dissociation channel for HXeCl,while two dissociation channels are possible and com-petitive for HXeF.Based on the obtained potentials,vibrational energy levels of HXeCl and HXeF arecalculated using the Lanczos algorithm.Our theoretical results are in good agreement with the avail-able observed values.Particularly,the calculated fundamental frequency of the H—Xe stretching vi-bration including the Xe matrix effect of HXeCl is found to be 1666.6 cm-1,which is only 17.6 cm-1higher than the recently observed value of 1649 cm-1.
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| 收稿时间： | 2006-01-05 |
| 修稿时间： | 2006-04-17 |
Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl |
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| Huang ZhengGuo,Xie DaiQian,Zhu Hua. Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl[J]. Science in China(Chemistry), 2007, 50(1): 7-10. DOI: 10.1007/s11426-007-0006-z |
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| Authors: | Huang ZhengGuo Xie DaiQian Zhu Hua |
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| Affiliation: | 1. Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
2. Department of Chemistry, Sichuan University, Chengdu 610064, China |
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| Abstract: | The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules are constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction (icMRCl+Q) method 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 HXeCl, while two dissociation channels are possible and competitive for HXeF. Based on the obtained potentials, vibrational energy levels of HXeCl and HXeF are calculated using the Lanczos algorithm. Our theoretical results are in good agreement with the available observed values. Particularly, the calculated fundamental frequency of the H—Xe stretching vibration including the Xe matrix effect of HXeCl is found to be 1666.6 cm−1, which is only 17.6 cm−1 higher than the recently observed value of 1649 cm−1. Supported by the National Natural Science Foundation of China (Grant Nos. 10574068 and 20403011), the China Postdoctoral Science Foundation (Grant No. 2004036409) and Jiangsu Planned Projects for Postdoctoral Research Funds (Grant No. 121) |
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| Keywords: | HXeF HXeCl vibrational energy level potential energy surface |
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