CSi分子激发态电子结构的理论研究

Theoretical study on the electronic structure of excites states of CSi

采用考虑标量相对论效应、自旋-轨道耦合效应、芯-价壳层电子关联的组态相互作用方法计算了CSi分子能量最低的解离极限C(3Pg)+Si(3Pg)对应的18个∧-S电子态的电子结构.基于理论计算得到这些电子态的势能曲线,通过求解核运动的Schördinger方程获得束缚态的光谱数据,理论计算得到的光谱数据与之前的实验值吻合较好.此外,给出了CSi分子的18个∧-S态的电偶极矩随核间距的变化.基于理论计算得到具有相同多重度的电子态之间的跃迁偶极矩和电子态之间的Franck-Condon因子,从理论上计算了束缚电子态的较低的几个振动能级的自发辐射寿命.

The electronic structures of 18∧-Selectronic states correlated with the lowest dissociation limitC(3Pg)+Si(3Pg)of CSi molecule are calculated by using the configuration interaction method(CI),which takes into account the scalar relativistic effect,spin-orbit coupling and the core-valence electron correlation.Based on the calculated potential energy curves of electronic states,the spectral data of the bound states are obtained by solving the Schördinger equation,and the spectral data obtained by this work are in good agreement with previously available experimental result.The dipole moment curves of 18∧-Sstates along with the internuclear distance are determined.On the basis of calculated transition dipole moment state(TDMs)and Franck-Condon factors,the several vibrational levels of bound excited states are determined.