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

doi:10.1088/1009-1963/15/6/020

Abstract

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 (

α_{e}

,

ω_{e}

and

ω_{e} χ_{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.

Keywords: ab initio ground state potential energy function

Received: 12 October 2005
Revised: 23 November 2005
Accepted manuscript online:

PACS:	31.10.+z	(Theory of electronic structure, electronic transitions, and chemical binding)
	31.50.Bc	(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 BC^x (x=0, －1) 2006 Chinese Physics 15 1257

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

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