捕光超分子三元组的光激发：时间依赖性DFT研究
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
摘要：
本文首次采用含时密度泛函理论（TDDFT）对捕光三元组类胡萝卜素-二芳基卟啉-C60进行了计算。除了这样一个大系统的电子结构的从头算研究的数值挑战，我们表明，TDDFT是能够提供一个准确的描述系统的激发态属性。特别是，我们计算的超分子组装的光吸收光谱，我们提供了一个解释的光激发机制的组成部分的属性。光谱与实验数据吻合良好，并提供了有用的洞察力的光致电荷转移机制，表征系统。
英文摘要：
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.
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