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

Jeffrey R. Reimers, Warwick A. Shapley, Alistair P. Rendell, Noel S. Hush

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3249-3261
Number of pages13
JournalJournal of Chemical Physics
Volume119
Issue number6
DOIs
Publication statusPublished - 8 Aug 2003
Externally publishedYes

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