原子与分子物理学报2009，Vol.26Issue(2)：224-228,5.
BH分子X1∑+和B1∑+态的理论研究
Theoretical studies for X1∑+ and B1∑+ states on BH molecule
摘要
Abstract
A Complete Active Space Self-Consistent Field (CASSCF) method with the standard basis set 6-311++G(3d,2p) in the Gaussian03 program package is applied to calculate the potential energy curves for X1∑+ and B1∑+ states of BH molecule.We use the correlative theory to obtain the spectroscopy constants and force constants for these two states by way of fitting the computational results into the Murrell-Sorbie function.Simultaneously,we also calculate the force constants and the Murrell-Sorbie function which correspond to the experimental spectroscopy data by means of the relations among the spectroscopy data,the force constants and the Murrell-Sorbie function.Some valuable conclusions are obtained by comparing the CASSCF results with the experimental results. Finally,for the double minimum potential energy curve of the B1∑+ state,some more accurate quantitative information is given in this paper.关键词
激发态/势能曲线/CASSCF/BH分子Key words
excited state/potential energy curve/CASSCF/BH molecule分类
数理科学引用本文复制引用
李伟,朱遵略,杜丙阁,孙金锋,蔡利霞..BH分子X1∑+和B1∑+态的理论研究[J].原子与分子物理学报,2009,26(2):224-228,5.基金项目
国家自然科学基金(10874064,10774039) （10874064,10774039）
河南省自然科学基金(2008A140008) （2008A140008）
