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.
Received: 20 November 2006
Revised: 23 December 2006
Accepted manuscript online:
PACS:
33.15.Bh
(General molecular conformation and symmetry; stereochemistry)
(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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