基态BC~x(x=0,-1)分子离子的结构与解析势能函数

根据群论和原子分子反应静力学原理,导出了BC分子(X4∑-)和BC-离子(X3Π)的合理离解极限,采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD(T))优化计算了BC分子(X4∑-)和BC-离子(X3Π)的平衡结构、振动频率和离解能.在计算出来的一系列单点势能基础上,采用最小二乘法拟合Murrell-Sorbie函数得到相应的解析势能函数,并利用解析势能函数与光谱数据的关系,计算了BC分子(X4∑-)和BC-离子(X3Π)的光谱数据(Be,ae,ωe和ωeχe),计算结果与实验数据符合得相当好.

Structure and Analytical Potential Energy Function for the Ground State of the BCx(x=0,-1)

In this paper,the equilibrium geometries,harmonic frequencies and dissociation energies of the ground states of BC and BC-are calculated using Density Function Theory and Quaratic CI method.The electronic states and dissociation limits of the electronic ground states of BC and BC-are correctly determined based on group theory and atomic and molecular reaction statics.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(,Be,and) of each state is calculated through the relationship between analytical potential energy function and spectroscopic data,and are compared with the experimental data.