BeF^+离子电子态的光谱常数研究

Study on spectroscopic properties of electronic states of BeF^+ radical

采用从头计算方法(Ab)研究BeF^+离子的光谱性质.在icMRCI+Q/Q5+CV+DK的理论水平下计算得到了BeF^+离子的16个态的势能曲线,为了提高精确度,对势能曲线进行核价相关修正及相对论修正两种修正计算,画出了16个态的势能曲线图.拟合势能曲线得到其光谱常数(D_e,T_e,R_e,ω_e,ω_ex_e,ω_ey_e,B_e,α_e和β_e).分别计算了各个振动态对应的的振动能级.

Ab initio method is used to study the spectroscopic properties of BeF^+ ion.The potential energy curves of the 16 states of BeF^+ ion is calculated at the icMRCI+Q/Q5+CV+DK level of theory.In order to improve the quality of the potential energy curves,core-valence correlation and scalar relativistic corrections are included in the calculations.The graphs of the potential energy curves of the sixteen states are depicted.The spectroscopic constants(De,T e,R e,ωe,ωe xe,ωe ye,Be,αe and βe)of the bound states are given by fitting the potential energy curve.The vibrational levels corresponding to each vibrational state are calculated separately.