Structures and Potential Energy Functions of PdN and PdN2 Molecules

Based on the relativistic effective core potential (RECP/SDD) for Pd atom and AUG-cc-pVTZ basis function for N atom, the structures of PdN and PdN2 have been optimized using B3LYP method. The results show that the ground state of PdN is 4Σ− and the ground state of PdN2is C∞V symmetry and 1Σ+ state. The Murrell-Sorbie potential energy function of PdN molecule has been fitted through the least square fitting, and the potential energy function of PdN2is based on many-body expansion theory. The potential energy curves describe the structure character of PdN and PdN2 ground state molecules correctly, and detail the inner transfer process of Pd. There is a saddle point in 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 0.4560 eV