Issue 5, 2015

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Abstract

The excited states of sets of the cofactors found in the photosystem II reaction centre have been calculated directly as a multi-monomer supermolecule for the first time. Time-dependent density functional theory was used with the CAM-B3LYP functional. Multiple excited states for each cofactor were found at lower energies than the lowest energy state corresponding to charge transfer states (in which an electron is shifted from one cofactor to another). The electrostatic environment was found to have a dramatic impact on the excited state energies, with the effect of a surrounding dielectric medium being less significant.

Graphical abstract: Explicit calculation of the excited electronic states of the photosystem II reaction centre

Supplementary files

Article information

Article type
Paper
Submitted
03 Oct 2014
Accepted
15 Dec 2014
First published
15 Dec 2014

Phys. Chem. Chem. Phys., 2015,17, 3295-3302

Author version available

Explicit calculation of the excited electronic states of the photosystem II reaction centre

T. J. Frankcombe, Phys. Chem. Chem. Phys., 2015, 17, 3295 DOI: 10.1039/C4CP04468A

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