An optical cycling center (OCC) is a recently coined term to indicate two electronic states within a complex quantum object that can repeatedly experience optical laser excitation and spontaneous decay, while being well isolated from its environment. Here we present a quantitative understanding of electronic, vibrational, and rotational excitations of the polyatomic SrOH molecule, which possesses a localized OCC near its Sr atom. In particular, we describe the vibrationally dependent trends in the Franck–Condon factors of the bending and stretching modes of the molecular electronic states coupled in the optical transition. These simulations required us to perform electronic structure calculations of the multi-dimensional potential energy surfaces of both ground and excited states, the determination of vibrational and bending modes, and corresponding Franck–Condon factors. We also discuss the extent to which the optical cycling center has diagonal Franck–Condon factors.

光学循环中心（OCC）是最近创造的术语，用于表示复杂量子物体内的两个电子状态，该状态可以反复经历光学激光激发和自发衰减，同时又与周围环境隔离开来。在这里，我们提出了对多原子SrOH分子的电子，振动和旋转激发的定量理解，该分子在其Sr原子附近具有局部OCC。特别是，我们描述了在光学跃迁中耦合的分子电子态的弯曲和拉伸模式的弗兰克-康登因子的振动相关趋势。这些模拟要求我们对基态和激发态的多维势能面进行电子结构计算，确定振动和弯曲模式，以及相应的弗兰克-康登因子。我们还将讨论光学骑行中心在多大程度上具有对角线弗兰克-康登因子。