SnO分子激发态的理论研究

Theoretical study on the excited states of SnO molecule

应用高精度组态相互作用的方法研究SnO分子第一解离极限Sn(^(3)Pg)+O (^(3)Pg) 18个Λ-S态的电子结构和光谱性质.根据计算结果绘制了势能曲线(PECs),并计算得到束缚态的光谱常数.给出了18个Λ-S态的电偶极矩(DMs)随核间距的变化关系曲线,同时获得了交叉电子态之间的自旋轨道耦合矩阵元素绝对值随核间距变化的规律,并讨论了可能存在的扰动及预解离情况.计算了SnO分子部分束缚态之间的跃迁性质,包括跃迁偶极距(TDMs)和弗兰克-康登因子(FCFs)以及束缚态之间的自发辐射寿命.研究结果对SnO分子电子结构性质后续的实验以及理论研究具有一定的参考价值.

The electronic structure and spectral properties of 18Λ-S states,which belong to the first dissociation limit Sn(^(3)Pg)+O(^(3)Pg),were calculated by the high-level multi-reference configuration interaction method.The potential energy curves(PECs) were plotted according to the calculated result,and the spectral constants of the bound states were calculated.The dipole moments(DMs) curves of above 18Λ-S states were given,and the chang law of absolute values of the spin-orbit coupling matrix elements along with the bond length were obtained.The possible perturbation and pre-dissociation were discussed.The transition properties of partial bound states of SnO molecule,including transition dipole distances(TDMs),Frank-Condon factors(FCFs),and radiative lifetime between bound states were studied.The research results have a certain reference value for the subsequent experimental and theoretical research on the electronic structure of SnO.