Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (05): 538-541.doi: 10.1016/S1872-1508(06)60019-3

• ARTICLE • Previous Articles     Next Articles

Structure and Potential Energy Function of PdN and PdN2 Molecules*

ZHU Yu;JIANG Gang;FANG Fang;YU Gui-Feng;ZHU Zheng-He   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China
  • Received:2005-10-19 Revised:2005-11-06 Published:2006-04-28
  • Contact: JIANG, Gang E-mail:gjiang@scu.edu.cn

Abstract: 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.

Key words: PdN, PdN2, Density functional method, Relativistic effective core potential(RECP), Many-body expansion potential energy function