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

doi:10.1063/1.1569910

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

23 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 language	English
Pages (from-to)	3249-3261
Number of pages	13
Journal	Journal of Chemical Physics
Volume	119
Issue number	6
DOIs	https://doi.org/10.1063/1.1569910
Publication status	Published - 8 Aug 2003

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Reimers, J. R., Shapley, W. A., Rendell, A. P., & Hush, N. S. (2003). 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. Journal of Chemical Physics, 119(6), 3249-3261. https://doi.org/10.1063/1.1569910

Reimers, Jeffrey R. ; Shapley, Warwick A. ; Rendell, Alistair P. et al. / 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. In: Journal of Chemical Physics. 2003 ; Vol. 119, No. 6. pp. 3249-3261.

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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.",

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Reimers, JR, Shapley, WA, Rendell, AP & Hush, NS 2003, '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', Journal of Chemical Physics, vol. 119, no. 6, pp. 3249-3261. https://doi.org/10.1063/1.1569910

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 A.; Rendell, Alistair P. et al.
In: Journal of Chemical Physics, Vol. 119, No. 6, 08.08.2003, p. 3249-3261.

Research output: Contribution to journal › Article › peer-review

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AB - 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.

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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

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