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Photochemistry in the strong coupling regime: A trajectory surface hopping scheme
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2020-07-01 , DOI: 10.1002/jcc.26369
Jacopo Fregoni 1 , Stefano Corni 2 , Maurizio Persico 3 , Giovanni Granucci 3
Affiliation  

The strong coupling regime between confined light and organic molecules turned out to be promising in modifying both the ground state and the excited states properties. Under this peculiar condition, the electronic states of the molecule are mixed with the quantum states of light. The dynamical processes occurring on such hybrid states undergo several modifications accordingly. Hence, the dynamical description of chemical reactivity in polaritonic systems needs to explicitly take into account the photon degrees of freedom and nonadiabatic events. With the aim of describing photochemical polaritonic processes, in the present work, we extend the direct trajectory surface hopping scheme to investigate photochemistry under strong coupling between light and matter.

中文翻译:

强耦合状态下的光化学:轨迹表面跳跃方案

受限光和有机分子之间的强耦合机制被证明有望改变基态和激发态特性。在这种特殊的条件下,分子的电子态与光的量子态混合。在这种混合状态下发生的动力学过程相应地经历了一些修改。因此,极化子系统中化学反应性的动力学描述需要明确考虑光子自由度和非绝热事件。为了描述光化学极化过程,在目前的工作中,我们扩展了直接轨迹表面跳跃方案来研究光与物质强耦合下的光化学。
更新日期:2020-07-01
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