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Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

Reimers, Jeffrey R; Shapley, Warwick; Rendell, Alistair; Hush, Noel S


The molecular properties that combine to determine the extent of mixing in the electronic states of the cation radical and hence the spectrum of this species were calculated. This involves a combination of calculations performed for either the fully localized or fully delocalized limits, but the combination of the parameters through vibronic coupling calculations to predict the spectrum.

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.1569910


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