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Quantum Chemical Description of Absorption Properties and Excited‐State Processes in Photosynthetic Systems
Author(s) -
König Carolin,
Neugebauer Johannes
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100408
Subject(s) - excited state , exciton , chemical physics , molecule , photosynthesis , chemistry , excitation , electronic structure , absorption (acoustics) , quantum , computational chemistry , atomic physics , physics , quantum mechanics , optics , biochemistry , organic chemistry
Abstract The theoretical description of the initial steps in photosynthesis has gained increasing importance over the past few years. This is caused by more and more structural data becoming available for light‐harvesting complexes and reaction centers which form the basis for atomistic calculations and by the progress made in the development of first‐principles methods for excited electronic states of large molecules. In this Review, we discuss the advantages and pitfalls of theoretical methods applicable to photosynthetic pigments. Besides methodological aspects of excited‐state electronic‐structure methods, studies on chlorophyll‐type and carotenoid‐like molecules are discussed. We also address the concepts of exciton coupling and excitation‐energy transfer (EET) and compare the different theoretical methods for the calculation of EET coupling constants. Applications to photosynthetic light‐harvesting complexes and reaction centers based on such models are also analyzed.