中国物理B ›› 2011, Vol. 20 ›› Issue (5): 53102-053102.doi: 10.1088/1674-1056/20/5/053102
李劲1, 程新路2, 朱正和2, 杨向东2, 高清河3, 郭云东4, 令狐荣锋5, 杨则金6
Yang Ze-Jin(杨则金)a)†, Gao Qing-He(高清河)b), Li Jin(李劲)c), Linghu Rong-Feng(令狐荣锋)d), Guo Yun-Dong(郭云东) e), Cheng Xin-Lu(程新路)f), Zhu Zheng-He(朱正和) f), and Yang Xiang-Dong(杨向东)f)
摘要: By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO (CS,X2A'') molecule has been calculated and compared with available theoretical values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROAl=0.1864 nm, ROS =0.1623 nm, RAlS =0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reasonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.
中图分类号: (Potential energy surfaces for ground electronic states)