中国物理B ›› 2007, Vol. 16 ›› Issue (8): 2356-2360.doi: 10.1088/1009-1963/16/8/033

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The molecular structure and the analytical potential energy function of S2- and S3-

刘玉芳1, 韩晓琴1, 孙金锋1, 李俊玉2   

  1. (1)Department of Physics, Henan Normal University, Xinxiang 453007, China; (2)Department of Physics, Henan Normal University, Xinxiang 453007, China;Department of Technology and Physics, Zhengzhou University of Light Industry, Zhengzhou 450002, China
  • 收稿日期:2006-11-20 修回日期:2006-12-23 出版日期:2007-08-20 发布日期:2007-08-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10574039),the Key Program of Science and Technology Research of Education Ministry, China (Grant No~206084), Innovation Talents of Institution of Higher Education of Henan Pro

The molecular structure and the analytical potential energy function of S2- and S3-

Liu Yu-Fang(刘玉芳)a), Li Jun-Yu(李俊玉)a)b), Han Xiao-Qin(韩晓琴)a), and Sun Jin-Feng(孙金锋)a)   

  1. a Department of Physics, Henan Normal University, Xinxiang 453007, China; b Department of Technology and Physics, Zhengzhou University of Light Industry, Zhengzhou 450002, China
  • Received:2006-11-20 Revised:2006-12-23 Online:2007-08-20 Published:2007-08-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~10574039),the Key Program of Science and Technology Research of Education Ministry, China (Grant No~206084), Innovation Talents of Institution of Higher Education of Henan Pro

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摘要： In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2- and S3- have been calculated at QCISD/6-311++G(3d2f) and B3P86/6-311++G(3d2f) level. The{ }S2- ground state is of -Pig, the S3- ground state is of -B1 and S3- has a bent (C2V) structure with an angle of 115.65℃ The results are in good agreement with these reported in other literature. For S3- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell--Sorbie potential energy function for S2- has been derived according to the ab initio data through the least-squares fitting. The force constants and spectroscopic data for S2- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.

关键词: S2-, S3-, molecular structure, potential energy function

Abstract: In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2- and S3- have been calculated at QCISD/6-311++G(3d2f) and B3P86/6-311++G(3d2f) level. The S2- ground state is of -Pig, the S3- ground state is of -B1 and S3- has a bent (C2V) structure with an angle of 115.65°. The results are in good agreement with these reported in other literature. For S3- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell--Sorbie potential energy function for S2- has been derived according to the ab initio data through the least-squares fitting. The force constants and spectroscopic data for S2- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.

Key words: S2-, S3-, molecular structure, potential energy function

中图分类号:  (General molecular conformation and symmetry; stereochemistry)

  • 33.15.Bh
33.15.Fm (Bond strengths, dissociation energies) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis) 34.20.Gj (Intermolecular and atom-molecule potentials and forces)