Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory

Neugebauer J

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Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory

机译：子系统密度泛函理论研究天然采光复合物的光物理性质

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In this study, we investigate the excited states and absorption spectra of a natural light-harvesting system by means of subsystem density functional theory. In systems of this type, both specific interactions of the pigments with surrounding protein side chains as well as excitation energy transfer (EET) couplings resulting from the aggregation behavior of the chromophores modify the photophysical properties of the individual pigment molecules. It is shown that the recently proposed approximate scheme (J. Chem. Phys. 2007, 126, 134116) for coupled excitations within a subsystem approach to time-dependent DFT is capable of describing both effects in a consistent manner, and is efficient enough to study even the large assemblies of chromophores occurring in the light-harvesting complex 2 (LH2) of the purple bacterium Rhodopseudomonas acidophila. A way to extract phenomenological coupling constants as used in model calculations on EET rates is outlined. The resulting EET coupling constants and spectral properties are in reasonable agreement with the available reference data. Possible problems related to the effective exchange-correlation kernel are discussed.

机译：在这项研究中，我们通过子系统密度泛函理论研究了自然采光系统的激发态和吸收光谱。在这种类型的系统中，色素与周围蛋白质侧链的特异性相互作用以及发色团的聚集行为导致的激发能转移（EET）偶联都会改变单个色素分子的光物理性质。结果表明，最近提出的一种近似方法（J. Chem。Phys。2007，126，134116）用于时变DFT子系统方法中的耦合激发能够以一致的方式描述两种效应，并且效率足以甚至研究了紫色细菌Rhodopseudomonas acidophila的光捕获复合物2（LH2）中发色团的大型装配体。概述了一种提取EET速率模型计算中使用的现象学耦合常数的方法。产生的EET耦合常数和光谱特性与可用的参考数据合理地吻合。讨论了与有效交换相关内核有关的可能问题。

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |2008年第7期|共11页
作者
Neugebauer J;
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EXCITATION-ENERGY TRANSFER; RANGE CHARGE-TRANSFER; SOLVATED BICHROMOPHORIC SYSTEMS; EXCITON RESONANCE INTERACTIONS; MOLECULAR SCALE INTERPRETATION; CONSTRAINED ELECTRON-DENSITY; ORBITAL MODEL POTENTIALS; KOHN-SHAM EQUATIONS; AB-INITIO; STATISTICAL AVERAGE;

机译：激发能转移;电荷转移;固溶双酚体系;激子共振相互作用;分子尺度解释;约束电子密度;轨道模型势;KOHN-SHAM方程;K-正定性;

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1. Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory [J] . Neugebauer J The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2008,第7期

机译：子系统密度泛函理论研究天然采光复合物的光物理性质
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4. The photoluminescence properties of the alkali metals functionalized adamantane studied by using linear-response time-dependent density functional theory (TD-DFT) calculations [C] . Nikorn Shinsuphan, Sriprajak Krongsuk, Vittaya Amornkitbamrung Thailand International Nanotechnology Conference . 2016

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5. Density Functional Theory Studies of Large Natural and Artificial Light-Harvesting Arrays. [D] . Shrestha, Kushal. 2016

机译：大型自然和人工采光阵列的密度泛函理论研究。
6. Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory [O] . Yi-Jung Tu, Shivnath Mazumder, John F. Endicott, -1

机译：密度泛函理论研究钌多吡啶配合物中乙腈配体的选择性光解离
7. Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory [O] . Dulak, Marcin, Wesolowski, Tomasz Adam 2007

机译：使用密度泛函理论的子系统表示法得出的非共价键合分子间复合物中的相互作用能

Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory

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