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.
Received: 12 October 2005
Revised: 23 November 2005
Accepted manuscript online:
PACS:
31.10.+z
(Theory of electronic structure, electronic transitions, and chemical binding)
(Potential energy surfaces for ground electronic states)
Fund: 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).
Cite this article:
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) Structure and analytical potential energy function for the ground state of the BCx (x=0, －1) 2006 Chinese Physics 15 1257
Ab initio study of dynamical properties of U-Nb alloy melt Yong-Peng Shi(时永鹏), Ming-Feng Liu(刘鸣凤), Yun Chen(陈云), Wen-Lin Mo(莫文林), Dian-Zhong Li(李殿中), Tao Fa(法涛), Bin Bai(白彬), Xiao-Lin Wang(汪小琳), and Xing-Qiu Chen(陈星秋). Chin. Phys. B, 2021, 30(12): 126105.
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