Chlorophyll excitations in photosystem I of Synechococcus elongatus

Ana Damjanović; Harsha M. Vaswani; Petra Fromme; Graham R. Fleming

doi:10.1021/jp020963f

Chlorophyll excitations in photosystem I of Synechococcus elongatus

Ana Damjanović, Harsha M. Vaswani, Petra Fromme, Graham R. Fleming

Molecular Sciences, School of (SMS)

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

60 Scopus citations

Abstract

The Q_y excitation energies of the 96 chlorophyll molecules in photosystem I of Synechococcus elongatus, both in and out of their protein environments, were obtained by using the semiempirical INDO/S method and the crystal structure geometries. The dipole-dipole approximation was used to calculate the coupling between the Q_y states of chlorophylls; in the case of closely separated chlorophylls INDO/S dimer calculations were used to determine the couplings. The effective Hamiltonian for chlorophyll Q_y excitations was constructed, enabling tentative assignment of red chlorophylls and calculation of the absorption spectrum of PSI.

Original language	English (US)
Pages (from-to)	10251-10262
Number of pages	12
Journal	Journal of Physical Chemistry B
Volume	106
Issue number	39
DOIs	https://doi.org/10.1021/jp020963f
State	Published - Oct 3 2002

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Chlorophyll excitations in photosystem I of Synechococcus elongatus",

abstract = "The Qy excitation energies of the 96 chlorophyll molecules in photosystem I of Synechococcus elongatus, both in and out of their protein environments, were obtained by using the semiempirical INDO/S method and the crystal structure geometries. The dipole-dipole approximation was used to calculate the coupling between the Qy states of chlorophylls; in the case of closely separated chlorophylls INDO/S dimer calculations were used to determine the couplings. The effective Hamiltonian for chlorophyll Qy excitations was constructed, enabling tentative assignment of red chlorophylls and calculation of the absorption spectrum of PSI.",

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T1 - Chlorophyll excitations in photosystem I of Synechococcus elongatus

AU - Damjanović, Ana

AU - Vaswani, Harsha M.

AU - Fromme, Petra

AU - Fleming, Graham R.

PY - 2002/10/3

Y1 - 2002/10/3

N2 - The Qy excitation energies of the 96 chlorophyll molecules in photosystem I of Synechococcus elongatus, both in and out of their protein environments, were obtained by using the semiempirical INDO/S method and the crystal structure geometries. The dipole-dipole approximation was used to calculate the coupling between the Qy states of chlorophylls; in the case of closely separated chlorophylls INDO/S dimer calculations were used to determine the couplings. The effective Hamiltonian for chlorophyll Qy excitations was constructed, enabling tentative assignment of red chlorophylls and calculation of the absorption spectrum of PSI.

AB - The Qy excitation energies of the 96 chlorophyll molecules in photosystem I of Synechococcus elongatus, both in and out of their protein environments, were obtained by using the semiempirical INDO/S method and the crystal structure geometries. The dipole-dipole approximation was used to calculate the coupling between the Qy states of chlorophylls; in the case of closely separated chlorophylls INDO/S dimer calculations were used to determine the couplings. The effective Hamiltonian for chlorophyll Qy excitations was constructed, enabling tentative assignment of red chlorophylls and calculation of the absorption spectrum of PSI.

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 39

ER -

Chlorophyll excitations in photosystem I of Synechococcus elongatus

Abstract

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