The Jahn-Teller (JT) effect, as a spontaneous symmetry-breaking mechanism arising from the coupling between electronic and nuclear degrees of freedom, is a widespread phenomenon in molecular and condensed matter systems. Here, we investigate the influence of the JT effect on the photodissociation dynamics of CF3I molecules. Based on ab initio calculation, we obtain the three-dimensional potential energy surfaces for 3Q0+ and 1Q1 states and establish a diabatic Hamiltonian model to study the wavepacket dynamics in the CF3I photodissociation process. Using the wave function of the final state after dissociation, we calculate the rotational density matrix of the CF3 fragment and analyze its rotational excitation under the JT effect, as well as its partial coherence property and selection rules. Our work paves the way to the experimental observation and quantification of the JT effect in molecular dissociation dynamics beyond the classical ball-and-stick model.

中文翻译：

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CF3I 光解离动力学的 Jahn-Teller 效应。


Jahn-Teller （JT） 效应是一种由电子自由度和核自由度之间的耦合产生的自发对称性破坏机制，是分子和凝聚态系统中普遍存在的现象。在这里，我们研究了 JT 效应对 CF3I 分子光解离动力学的影响。基于从头计算，我们获得了 3Q0+ 和 1Q1 状态的三维势能面，并建立了一个非绝热哈密顿模型来研究 CF3I 光解离过程中的波包动力学。利用解离后最终状态的波函数，计算 CF3 片段的旋转密度矩阵，分析其在 JT 效应下的旋转激发，以及其部分相干性质和选择规则。我们的工作为超越经典球棒模型之外分子解离动力学中 JT 效应的实验观察和量化铺平了道路。