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Quantum Chemistry

Ab initio calculation of electronic coupling in the photosynthetic reaction center.

PubMed

Authors: Zhang LY, Friesner RA

Year

1998

Paper ID

13478

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

100

Citations

Abstract

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.

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We have carried out an ab initio electronic structure calculations of electron transfer couplings between chromophores in the bacterial photosynthetic reaction center.

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References & Citation Signals

[1] DOI https://doi.org/10.1073/pnas.95.23.13603 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/9811846/

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