基态H<sub>2</sub>S<sup>+</sup>的几何结构与势能函数的研究

张焕君; 李俊玉

doi:10.3969/j.issn.2095-476X.2014.05.022

September 2014

Article Contents

ZHANG Huan-jun and LI Jun-yu. Study on geometric structure and potential energy function for the ground state of H2S+[J]. Journal of Light Industry, 2014, 29(5): 98-102. doi: 10.3969/j.issn.2095-476X.2014.05.022

Citation: ZHANG Huan-jun and LI Jun-yu. Study on geometric structure and potential energy function for the ground state of H2S+[J]. Journal of Light Industry, 2014, 29(5): 98-102. doi: 10.3969/j.issn.2095-476X.2014.05.022 shu

Study on geometric structure and potential energy function for the ground state of H₂S⁺

Department of Technology and Physics, Zhengzhou University of Light Industry, Zhengzhou 450002, China

Received Date: 2014-06-19
Available Online: 2014-09-15

Abstract

Upon quantum mechanics,the equililibrium geometry of H₂,HS⁺ and H₂S⁺ had been calculated on the computational levels of density functional theory(DFT) B3P86,B3LYP and QCISD.The possible electronic state and reasonable dissociation limit for the ground state of H₂,HS⁺ and H₂S⁺ molecule or ions were determined based on atomic and molecular reaction statics,and Murrell-Sorbie analytic potential energy function of H₂ and HS⁺ molecule or ions had been derived through the least-square fitting to ab initio data.Similarly,the harmonic frequency had been calculated,and the analytic potential energy function of H₂S⁺ ions had been derived using many-body expansion theory.
- ground state of H₂S⁺,
- geometric structure,
- potential energy function,
- many-body expansion theory
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