Potential energy functions of Pb2 and PdPb2 molecules
Pb2，PdPb2分子的势能函数

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.