标题： 基于时间依赖DFT的Rhodoblastus acidophilus光合复合体B800部分细菌叶绿素a光学性质的研究 显示英文标题

标题： Time-dependent DFT-based study of bacteriochlorophyll a optical properties within the B800 part of Rhodoblastus acidophilus light-harvesting complex

摘要： 我们使用基于时间依赖密度泛函理论的方法，TD-DFT 和 TD-DFTB，来研究嗜酸菌 Rhodoblastus 阳光捕获复合体 2 (LH2) 的 B800 部分的光学吸收。 两种方法都被证明对于单个 BChl a 分子以及包含九个此类分子的优化结构的实验光谱具有定性一致性。 我们证明了相邻分子之间不存在任何显著的影响，因此 B800 LH2 部分的光学特性不应归因于色素的结构组织。 此外，发现时间依赖过程本身对于正确描述 BChl a 吸收光谱至关重要。 显示英文摘要

摘要： We use time-dependent density functional theory-based approaches, TD-DFT and TD-DFTB, to investigate the optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2). Both methods are shown to give qualitative agreement with experimental spectra for a single BChl a molecule and for the optimized structure of B800 complex containing nine of such molecules. We proved the absence of any sizable effects originating from the interaction between adjacent molecules, thus optical features of B800 LH2 part should not be attributed to the structural organization of pigments. In addition, time-dependent procedure itself was found to be crucial for the correct description of BChl a absorption spectrum.