中国物理B ›› 2011, Vol. 20 ›› Issue (5): 53102-053102.doi: 10.1088/1674-1056/20/5/053102

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The structure and the potential energy function of AlSO (CS,X2A'')

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   

  1. (1)Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources, College of Material and Chemical Engineering, Hainan University, Haikou 570228, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)School of Information Technology, Liaoning University of Traditional Chinese Medicine, Shenyang 110032, China; (4)School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, China; (5)School o
  • 收稿日期:2010-09-21 修回日期:2011-01-17 出版日期:2011-05-15 发布日期:2011-05-15
  • 基金资助:
    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. [2009]2066), the Scientific Research F

The structure and the potential energy function of AlSO (CS,X2A'')

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)   

  1. a School of Science, Zhejiang University of Technology, Hangzhou 310023, China; b School of Information Technology, Liaoning University of Traditional Chinese Medicine, Shenyang 110032, China; c Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources, College of Material and Chemical Engineering, Hainan University, Haikou 570228, China; d School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; e School of Physics and Electronic Information Engineering, Neijiang Normal University, Neijiang 641112, China; f Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2010-09-21 Revised:2011-01-17 Online:2011-05-15 Published:2011-05-15
  • Supported by:
    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. [2009]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), and the Fund of Aiding Elites' Research Condition of Guizhou Province, China (Grant No. TZJF-2008-42).

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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.

关键词: AlSO, analytic potential energy function, many-body expansion theory

Abstract: 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.

Key words: AlSO, analytic potential energy function, many-body expansion theory

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.15.ae (Electronic structure and bonding characteristics) 31.15.xh (Group-theoretical methods)