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《Journal of Anhui Normal University(Natural Science)》 2006-02
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An AB Initio Potential Energy Surface of He-Li_2 Complex

WANG Yue,HUANG Wu-ying,QU Kui,FENG Er-yin,CUI Zhi-feng(College of Physics and Electrical Information,Anhui Normal University,Wuhu 241000,China)  
The intermolecular potential energy surface for HeLi_2 has been calculated by supermolecule method and CCSD(T) approach with a large basis set.The potential energy surface has two potential wells.The deeper one corresponds to the T configuration of He-Li_2 θ=90°,and R_m is 12 a_0,V_m is 1.894cm~(-1).The other potential well corresponds to linear configuration Li-Li-He,θ=0°、R_m=12.8a_0,the V_m is 1.861cm~(-1).
【Fund】: 安徽省教育厅自然科学基金(2003kj169);; 安徽省高校青年基金(2005jq1045)
【CateGory Index】: O561
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1 HUANG Wu-ying;FENG Er-yin;YANG Feng;DONG Shu-bao(Department of Physics,Anhui Normal University, Wuhu 241000, China);AN AB INITIO POTENTIAL ENERGY SURFACE OF He-LiH[J];Journal of Anhui Normal University(Natural Science);2004-01
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