Jahn–Teller\nEffect on CF<sub>3</sub>I Photodissociation\nDynamics

The Jahn–Teller (JT) effect, as a spontaneous\nsymmetry-breaking\nmechanism arising from the coupling between electronic and nuclear\ndegrees of freedom, is a widespread phenomenon in molecular and condensed\nmatter systems. Here, we investigate the influence of the JT effect\non the photodissociation dynamics of CF<sub>3</sub>I molecules. Based\non ab initio calculation, we obtain the three-dimensional potential\nenergy surfaces for <sup>3</sup><i>Q</i><sub>0+</sub> and <sup>1</sup><i>Q</i><sub>1</sub> states and establish a diabatic\nHamiltonian model to study the wavepacket dynamics in the CF<sub>3</sub>I photodissociation process. Using the wave function of the final\nstate after dissociation, we calculate the rotational density matrix\nof the CF<sub>3</sub> fragment and analyze its rotational excitation\nunder the JT effect, as well as its partial coherence property and\nselection rules. Our work paves the way to the experimental observation\nand quantification of the JT effect in molecular dissociation dynamics\nbeyond the classical ball-and-stick model.