| The molecular structure and the analytical potential energy function of S2^- and S3^- |
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| 作者姓名： | 刘玉芳 李俊玉 韩晓琴 孙金锋 |
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| 作者单位： | Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Technology and Physics, Zhengzhou University of Light
Industry, Zhengzhou 450002, China;Department of Physics, Henan Normal University, Xinxiang
453007, China;Department of Physics, Henan Normal University, Xinxiang
453007, China |
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| 基金项目： | 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 2IIg, the S3^- ground state is of 2B1 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.
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| 关 键 词： | S2^- S3^- 分子结构 势能函数 平衡几何学 |
| 收稿时间： | 2006-11-20 |
| 修稿时间： | 2006-11-20 |
The molecular structure and the analytical potential energy function of S2- and S3- |
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| Liu Yu-Fang,Li Jun-Yu,Han Xiao-Qin and Sun Jin-Feng.The molecular structure and the analytical potential energy function of S2^- and S3^-[J].Chinese Physics B,2007,16(8):2356-2360. |
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| Authors: | Liu Yu-Fang Li Jun-Yu Han Xiao-Qin and Sun Jin-Feng |
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| Institution: | 1. Department of Physics, Henan Normal University, Xinxiang 453007, China ;2. Department of Technology and Physics, Zhengzhou University of Light Industry, Zhengzhou 450002, China |
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| 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. |
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| Keywords: | S2- S3- molecular structure potential energy function |
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