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Chinese Physics, 2007, Vol. 16(8): 2356-2360    DOI: 10.1088/1009-1963/16/8/033
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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)
a Department of Physics, Henan Normal University, Xinxiang 453007, China; b Department of Technology and Physics, Zhengzhou University of Light Industry, Zhengzhou 450002, China
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.
Keywords:  S2-      S3-      molecular structure      potential energy function  
Received:  20 November 2006      Revised:  23 December 2006      Accepted manuscript online: 
PACS:  33.15.Bh (General molecular conformation and symmetry; stereochemistry)  
  31.15.E-  
  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)  
Fund: 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

Cite this article: 

Liu Yu-Fang(刘玉芳), Li Jun-Yu(李俊玉), Han Xiao-Qin(韩晓琴), and Sun Jin-Feng(孙金锋) The molecular structure and the analytical potential energy function of S2- and S3- 2007 Chinese Physics 16 2356

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