Potential energy functions of Pb2 and PdPb2 molecules

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Abstract
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.

Keywords:
Pb2 /

PdPb2 /

many-body expansion potential energy function
Authors and contacts
Zhu Yu¹,

Fang Fang²,

Jiang Gang³,

Zhu Zheng-He³

(1)湖北民族学院理学院，恩施 445000; (2)湖北民族学院信息工程学院，恩施 445000; (3)四川大学原子与分子物理研究所，成都 610065
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