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Ab initio intermolecular potential energy surface of He-LiH

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Abstract

The intermolecular potential energy surface of He-LiH complex was studied using the full-electronic complete forth-order Mαller-Plesset perturbation (MPPT) method. Inab 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-1 for the linear He-LiH geometry atRm = 0.227 nm and Vm = - 10.44 cm- 1 for the linear He-HLi geometry atRm = 0. 516 nm. The potenial exhibits strong anisotropy. The analytic potential function with 31 parameters was determined by fitting to the calculatedab inttio potentials. The influence of variation of LiH bond length on the potential energy surface was also studied.

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Authors and Affiliations

  1. Sichuan University, Department of Chemistry, 610064, Chengdu, China

    Guosen Yan, Minghui Yang & Daiqian Xie

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  1. Guosen Yan
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  2. Minghui Yang
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  3. Daiqian Xie
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Project supported by the National Natural Science Foundation of China (No. 29673029)

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Yan, G., Yang, M. & Xie, D. Ab initio intermolecular potential energy surface of He-LiH. Sc. China Ser. B-Chem. 40, 554–560 (1997). https://doi.org/10.1007/BF02875427

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  • DOI: https://doi.org/10.1007/BF02875427

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