【摘要】 采用高精度的多参考组态相互作用（MRCI）方法研究了ICl和IBr分子最低解离极限相关的12个Λ-S态的电子结构。为了保证计算精度，在计算中考虑了戴维森修正（+Q）和芯-价电子关联（CV）。基于理论计算得到的本征能量，绘制出ICl和IBr分子最低解离极限对应的12个Λ-S态的势能曲线（PECs）。同时计算了12个Λ-S态的偶极矩（DMs），给出MRCI水平下的DMs随着核间距变化的曲线，并分析了电子组态的变化对DMs的影响。通过求解径向Schr??dinger方程计算了束缚电子态的光谱常数，计算结果与已知的实验结果吻合较好。最后，分析了1~1Π-1~1Σ~+的跃迁性质，包括跃迁偶极矩（TDMs），弗兰克-康登因子（FCFs）和自发辐射寿命。更多还原

【Abstract】 The electronic structures of 12 Λ-S states related to the lowest dissociation limits of the ICl molecule and the IBr molecule were investigated using the high-precision multi-reference configuration interaction(MRCI)method.To ensure the calculation accuracy,Davidson correction(+Q)and core-valence electron correlation(CV)were considered in the calculation.Based on the eigenenergies of the theoretical calculation,the potential energy curves(PECs)of the 12 Λ-S states corresponding to the lowest dissociation limit of the ICl and IBr molecule were plotted.At the same time,the dipole moments(DMs)of the 12 Λ-S states were calculated,and the curves of the dipole moments with the change of nuclear distance at the MRCI level were given,and the influence of the change of electronic configuration on the DMs was analyzed.The spectroscopic constants of the bound electronic states were calculated by solving the radial Schrodinger equation,and the calculated results were in good agreement with the known experimental results.Finally,the transition properties of 1~1Π-1 ~1Σ~+ were analyzed,including transition dipole moments(TDMs),Franck-Condon factors(FCFs)and radiative lifetimes.更多还原