The structure and the potential energy function of AlSO(C_S,X^2A″)

作     者：杨则金 高清河 李劲 令狐荣锋 郭云东 程新路 朱正和 杨向东 

作者机构：School of ScienceZhejiang University of Technology School of Information TechnologyLiaoning University of Traditional Chinese Medicine Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti ResourcesCollege of Material and Chemical EngineeringHainan University School of Physics and Electronic ScienceGuizhou Normal University School of Physics and Electronic Information EngineeringNeijiang Normal University Institute of Atomic and Molecular PhysicsSichuan University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2011年第20卷第5期

页      面：227-231页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.10974139 and 10964002) the Natural Science Foundation of Hainan Province,China(Grant No.110001) Guizhou Province,China(Grant No.2066) the Scientific Research Foundation by Zhejiang University of Technology,China(Grant No.109003729) the Science-Technology Foundation of Sichuan Province,China(Grant No.09ZQ026-049) the Fund of Aiding Elites' Research Condition of Guizhou Province, China(Grant No.TZJF-2008-42) 

主　　题：ALSO analytic potential energy function many-body expansion theory 

摘      要：By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=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.