论文标题
通过轨迹表面跳跃研究的构象控制的光化学
Conformationally controlled photochemistry studied by trajectory surface hopping
论文作者
论文摘要
本文回顾了研究构象控制光化学的轨迹表面跳跃方法。除了关注线性响应时间依赖性密度的功能理论表面跳跃方法外，它还回顾了玻尔兹曼集合的产生，作为光化学动力学的起始条件，电子和振动吸收光谱的计算以及对波长依赖性光化学产物产物量子的预测。应用包括有机光化学和维生素D光化学。
This article reviews trajectory surface hopping methods to study conformationally controlled photochemistry. Besides focusing on the linear response time-dependent density functional theory surface hopping method, it reviews the generation of Boltzmann ensembles as starting conditions for photochemical dynamics, the calculation of electronic and vibronic absorption spectra, and the prediction of wavelength-dependent photochemical product quantum yields. Applications include organic photochemistry and vitamin D photochemistry.
