KLi中2sPi态的电子结构和振转预解离
Electronic structure and rovibrational predissociation of the 2sPi state in KLi
摘要：
计算了与K（4s）+ Li（2 p）原子渐近线相关的3sSigma+，3 tSigma+，2sPi和2 tPi态的绝热势能曲线。非常好的协议之间的计算和实验曲线的2sPi状态允许通过一个小的（20 cm-1的J = 0）的势能势垒的解离过程的可靠描述。势垒支持几个振转准束缚态和显式的时间演化，这些状态通过含时核薛定谔方程，表明态布居数随时间呈指数衰减。我们能够精确地描述几个振转能级的含时解离过程，并发现我们计算的光谱与指定的实验光谱非常匹配。此外，我们的方法能够预测先前未分配的线的位置，尽管它们的强度很低
英文摘要：
Adiabatic potential energy curves of the 3sSigma+, 3tSigma+, 2sPi and 2tPi states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2sPi state allowed for a reliable description of the dissociation process through a small (20 cm-1 for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schroedinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum match very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines despite their low intensity
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