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
The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.T...The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.The ground state is 1∑with linear C∞v symmetry The linear and nonlinear structures in singlet state can be stable,and there is only nonlinear stablestructure in triplet state.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.
文摘The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.The ground state is 1∑with linear C∞v symmetry The linear and nonlinear structures in singlet state can be stable,and there is only nonlinear stablestructure in triplet state.
