文章基本信息

标题：Ab initio calculation of electronic coupling in the photosynthetic reaction center
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作者：Linda Yu Zhang ; Richard A. Friesner
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1998
卷号：95
期号：23
页码：13603-13605
DOI：10.1073/pnas.95.23.13603
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：We have carried out an ab initio electronic structure calculations of electron transfer couplings between chromophores in the bacterial photosynthetic reaction center. The couplings agree remarkably well with parameters obtained from recent quantum dynamical modeling of experimental data assuming an explicit intermediate mechanism. We also have computed couplings on the M-side of the reaction center and have found that the interaction of the primary donor to the M-side intermediate bacteriochlorophyll is quite small because of destructive interference of the two localized coupling matrix elements. This may explain the slow rate of electron transfer down the M-side of the reaction center.