中国物理B ›› 2006, Vol. 15 ›› Issue (6): 1257-1261.doi: 10.1088/1009-1963/15/6/020
耿振铎, 张岩松, 樊晓伟, 路战胜, 罗改霞
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)
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.
中图分类号: (Theory of electronic structure, electronic transitions, and chemical binding)