Density functional （B3LYP）method with relativistic effective core potential （RECP）was used to optimize the structures of Au2 and Au3 molecule,whose equilibrium nuclear distance,dissociation energies,spectral const...Density functional （B3LYP）method with relativistic effective core potential （RECP）was used to optimize the structures of Au2 and Au3 molecule,whose equilibrium nuclear distance,dissociation energies,spectral constances and harmonic frequencies were obtained.The Murrell-Sorbie potential energy function of Au2 moleoule was derived to be fitted to ab initio data through the least square fitting,and the potential energy function of Au3 is driven by many-body expansion theory.展开更多
文摘Density functional （B3LYP）method with relativistic effective core potential （RECP）was used to optimize the structures of Au2 and Au3 molecule,whose equilibrium nuclear distance,dissociation energies,spectral constances and harmonic frequencies were obtained.The Murrell-Sorbie potential energy function of Au2 moleoule was derived to be fitted to ab initio data through the least square fitting,and the potential energy function of Au3 is driven by many-body expansion theory.
