%0 Journal Article
%T Potential energy functions of Pb2 and PdPb2 molecules<br>Pb2，PdPb2分子的势能函数
%A Zhu Yu
%A Fang Fang
%A Jiang Gang
%A Zhu Zheng-He
%A <br>朱 瑜
%A 方 芳
%A 蒋 刚
%A 朱正和
%J 物理学报
%D 2008
%I 
%X Density function method (B3LYP) has been used to optimize the possible structures of Pb2 and PdPb2 molecules by basis set (LANL2DZ) for Pd and Pb atoms. The Murrell-Sorbie potential energy function of Pb2 molecule has been fitted through the least square fitting, and the potential energy function of PdPb2is given by many-body expansion theory. The potential energy contours describe the structure character of PdPb2 ground state molecule rightly. Furthermore, molecular static reaction pathway based on this potential energy function is investigated.
%K Pb2
%K PdPb2
%K many-body expansion potential energy function<br>Pb2
%K PdPb2
%K 势能函数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=3B7ECEAB507D08A9EAC2DC94B51B5ED1&yid=67289AFF6305E306&vid=11B4E5CC8CDD3201&iid=DF92D298D3FF1E6E&sid=D96D4F2692C092DE&eid=ECD93AFA1AA9E157&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0