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《Journal of Anhui Normal University(Natural Science)》 2004-01
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AN AB INITIO POTENTIAL ENERGY SURFACE OF He-LiH

HUANG Wu-ying;FENG Er-yin;YANG Feng;DONG Shu-bao(Department of Physics,Anhui Normal University, Wuhu 241000, China)  
The intermolecular potential energy surface for He-LiH has been calculated by supermolecule method and CCSD(T) approach with a large basis set containing the bond function set 3s3p2d1f.The potential energy surface has two potential well .The deeper potential well corresponds to the linear configuration He-LiH, and Rm is 4.25a_0,Vm is -177.53cm~(-1).The shallower potential well corresponds to the linear configuration He-HLi, and Rm is 9.875a_0, Vm is-9.90cm~(-1). The He-LiH potential energy surface is very strong anisotropic.
【Fund】: 安徽省省级重点学科(原子与分子物理)基金项目(2002ZDXK);; 安徽省教育厅自然科研基金(2003KJ169);; 安徽师范大学青年基金(2002XQN36)资助课题.
【CateGory Index】: O561
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