%A ZHU Yu;JIANG Gang;FANG Fang;YU Gui-Feng;ZHU Zheng-He
%T Structure and Potential Energy Function of PdN and PdN_{2} Molecules*
%0 Journal Article
%D 2006
%J Acta Phys. -Chim. Sin.
%R 10.1016/S1872-1508(06)60019-3
%P 538-541
%V 22
%N 05
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_23116.shtml}
%8 2006-04-28
%X Based on the relativistic effective cores potential (RECP/SDD) for Pd atom and AUG-cc-pVTZ basisfunction for N atom, the structures of PdN and PdN2 have been optimized using B3LYP method. The results show thatthe ground state of PdN is 4[SIGMA]- and the ground state of PdN2 is C[infinity]V symmetry and 1[SIGMA]+ state. The Murrell-Sorbie potential energy function of PdN molecule has been fitted through the least square fitting, and the potential energy function of PdN2 is given by many-body expansion theory. The potential energy curves describe the structure character of PdN and PdN2 ground state molecules rightly, which details the inner transfer process of Pd. There is a saddle of C2V structure(RNN=0.11700 nm, RPdN=0.22088 nm). The energy barrier of inner transfer is 0.5197 eV, which is close to the calculated value of 0.4560 eV.