| Ab initio intermolecular potential energy surface of He-LiH |
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| 引用本文： | 鄢国森,杨明晖,谢代前. Ab initio intermolecular potential energy surface of He-LiH[J]. 中国科学B辑(英文版), 1997, 40(5): 554-560. DOI: 10.1007/BF02875427 |
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| 作者姓名： | 鄢国森 杨明晖 谢代前 |
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| 作者单位： | Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (No. 29673029) |
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| 摘 要： | The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Miller-Plesset perturbation (MPPT) method.In ab initio calculations,the bond length of LiH was fixed at 0 159 5 nm.The potential has two local minima of Vm=-179.93 cm for the linear He LiH geormetrv at Rm=0.227 nm and Vm=-10.44 cm-1 for the linear He-HL1 geometry at Rm=0.516 nm The potemal exhibits strong anisotropy The analytic potential function with 31 parameters was determined by fitting to the calculated ab,mtio potentials The influence of variation of LiH bond length on the potential energy surface was also studied
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Ab initio intermolecular potential energy surface of He-LiH |
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| Guosen Yan,Minghui Yang,Daiqian Xie. Ab initio intermolecular potential energy surface of He-LiH[J]. Science in China(Chemistry), 1997, 40(5): 554-560. DOI: 10.1007/BF02875427 |
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| Authors: | Guosen Yan Minghui Yang Daiqian Xie |
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| Affiliation: | 1. Sichuan University, Department of Chemistry, 610064, Chengdu, China
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| Abstract: | The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Miller-Plesset perturbation (MPPT) method.In ab initio calculations,the bond length of LiH was fixed at 0 159 5 nm.The potential has two local minima of Vm=-179.93 cm for the linear He LiH geormetrv at Rm=0.227 nm and Vm=-10.44 cm-1 for the linear He-HL1 geometry at Rm=0.516 nm The potemal exhibits strong anisotropy The analytic potential function with 31 parameters was determined by fitting to the calculated ab,mtio potentials The influence of variation of LiH bond length on the potential energy surface was also studied |
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| Keywords: | intermolecular interaction He-LiH quantum chemistry ab initio calculation MPPT method |
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