He-LiH势能面的ab initio计算  

AN AB INITIO POTENTIAL ENERGY SURFACE OF He-LiH

作　　者：黄武英[1] 凤尔银[1] 杨峰[1] 董书宝[1] 

机构地区：[1]安徽师范大学物理与电子信息学院,安徽芜湖241000

出　　处：《安徽师范大学学报（自然科学版）》2004年第1期20-23,28,共5页Journal of Anhui Normal University(Natural Science)

基　　金：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.

摘　　要：采用超分子耦合簇理论CCSD(T)方法和由键函数3s3p2d1f组成的大基组,计算得到了He-LiH体系在冻结LiH键长情况下的全程势能面.该势能面存在2个势阱,较深的势阱对应于线性He-LiH构型,其中Rm为4.25a0,阱深为177.53cm-1,较浅的势阱对应于线性He-HLi构型,其中Rm为9.875a0,阱深仅为9.90cm-1,整个势能面表现强的各向异性.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.

关 键 词：He-LiH势能面 超分子方法 超分子耦合簇理论 CCSD(T) 稀有气体原子 分子间弱相互作用 

分 类 号：O561.2[理学—原子与分子物理]