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首页> 外文期刊>Chemistry: A European journal >The Photoisomerization Mechanism of Azobenzene:A Semiclassical Simulation of Nonadiabatic Dynamics
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The Photoisomerization Mechanism of Azobenzene:A Semiclassical Simulation of Nonadiabatic Dynamics

机译：偶氮苯的光异构化机理：非绝热动力学的半经典模拟

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摘要

We have simulated the photoisomerization dynamics of azobenzene,taking into account internal conversion and geometrical relaxation processes,by means of a semiclassical surface hopping approach.Both n->pi~* and pi-pi~* excitations and both cis->trans and trans->cis conversions have been considered.We show that in all cases the torsion around the N=N double bond is the preferred mechanism.The quantum yields measured are correctly reproduced and the observed differences are explained as a result of the competition between the inertia of the torsional motion and the premature deactivation of the excited state.Recent time-resolved spectroscopic experiments are interpreted in the light of the simulated dynamics.
机译：考虑到内部转化和几何弛豫过程，我们通过半经典表面跳变方法模拟了偶氮苯的光异构化动力学.n-> pi〜*和pi-pi〜*激发以及顺->反式和反式->考虑了顺式转换。我们证明在所有情况下，N = N双键周围的扭转都是优选的机制。正确再现了所测量的量子产率，并解释了由于惯性之间的竞争而观察到的差异扭转运动和激发态的过早失活。根据模拟动力学解释了最近的时间分辨光谱实验。

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