【摘要】 应用多参考组态相互作用（MRCI+Q）的方法开展Ga As分子能量最低的两个解离极限所对应的22个Λ-S态进行精确的从头计算。根据计算得到的单点势能，绘制了Ga As分子的势能曲线（PECs）。基于PECs通过求解径向Schr?dinger方程获得束缚电子态的光谱常数，与之前的实验结果吻合较好。同时计算了22个Λ-S态的偶极矩（DMs），绘制了DMs的变化曲线，并分析电子组态的变化对DMs的影响。此外，还计算了包含1~3Π与2~3Π态的自旋-轨道耦合（SOC）矩阵元。通过分析电子态交点处的SOC矩阵元绝对值大小，阐明了电子态之间的相互作用。最后，分析了2~3Π-1~3Π和2~3Π-X~3Σ~-态的跃迁性质，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 method of multi-reference configuration interaction(MRCI)is used to calculate 22 Λ-S states corresponding to the two lowest dissociation limits of Ga As molecule.According to the calculated single point potential energy,the potential energy curves(PECs)of GaAs molecule are drawn.The spectroscopic constants of electronic states are obtained from the PECs by using numerical method,which is in good agreement with the previous experimental results.The dipole moments(DMs)of 22 Λ-S states are calculated,and the variation curves of DMs are plotted.The influence of the changes in electronic configuration on PDMs is analyzed.In addition,the spin-orbit coupling matrix elements including 1~3 Π and 2~3 Π are calculated,and the interaction between the electronic states is illustrated by analyzing the absolute value of the spin-orbit coupling matrix elements at the intersection of the electronic states.Finally,the transition properties of 2~3 Π-1~3 Π and 2~3Π-X ~3Σ~-states are analyzed,including transition dipole moments(TDMs),Frank-Condon factors(FCFs)and radiative lifetimes.更多还原