中国物理B ›› 2006, Vol. 15 ›› Issue (6): 1257-1261.doi: 10.1088/1009-1963/15/6/020

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Structure and analytical potential energy function for the ground state of the BCx (x=0, －1)

耿振铎, 张岩松, 樊晓伟, 路战胜, 罗改霞   

  1. Department of Physics, Henan Normal University, Xinxiang 453007,China
  • 收稿日期:2005-10-12 修回日期:2005-11-23 出版日期:2006-06-20 发布日期:2006-06-20
  • 基金资助:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry\linebreak \makebox[1.6mm]{}(Grant No 2004-527) and the Education Department of Henan Province (Grant No 2003KYCX005).

Structure and analytical potential energy function for the ground state of the BCx (x=0, －1)

Geng Zhen-Duo (耿振铎), Zhang Yan-Song (张岩松), Fan Xiao-Wei (樊晓伟), Lu Zhan-Sheng (路战胜), Luo Gai-Xia (罗改霞)   

  1. Department of Physics, Henan Normal University, Xinxiang 453007,China
  • Received:2005-10-12 Revised:2005-11-23 Online:2006-06-20 Published:2006-06-20
  • Supported by:
    Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry\linebreak \makebox[1.6mm]{}(Grant No 2004-527) and the Education Department of Henan Province (Grant No 2003KYCX005).

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摘要： In this paper, the electronic states of the ground states and dissociation limits of BC and BC$^-$ are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC$^-$ are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell--Sorbie potential energy function from our ab initio calculation results. The spectroscopic data ($\alpha _\e $, $\omega _\e $ and $\omega _\e \chi _\e )$ of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

关键词: ab initio, ground state, potential energy function

Abstract: In this paper, the electronic states of the ground states and dissociation limits of BC and BC$^-$ are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC$^-$ are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell--Sorbie potential energy function from our ab initio calculation results. The spectroscopic data ($\alpha_{\rm e}$, $\omega_{\rm e}$ and $\omega_{\rm e}\chi_{\rm e}$) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

Key words: ab initio, ground state, potential energy function

中图分类号:  (Theory of electronic structure, electronic transitions, and chemical binding)

  • 31.10.+z
31.50.Bc (Potential energy surfaces for ground electronic states)