BH分子高激发态的解析势能函数研究
A Study of Analytical Potential Energy Functions for higher Excited States of BH
-
摘要: 应用SAC/SAC-CI(Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction)方法,利用6-311G**基组对BH分子的X1Σ+和C′1Δ电子态分别进行了单点扫描计算,并在此基础上利用最小二乘法数值拟合出了Murrell-Sorbie函数形式的解析势能函数,最后还推导出了BH分子的光谱常数和力常数.和实验结果相比较,该计算结果要好于其他理论结果.Abstract: The energies for the electronic states X1Σ+ and C′1Δ of BH molecular are scanned using SAC/SAC-CI(Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction) with the basis sets 6-311G**.Then the scanned results are fitted to MurrellSorbie function.In the last,the spectroscopy constants and force constants are also calculated.These results are better than other theoretical results compared with the experimental ones.
下载: