Charge transfer states of the reaction center

P. O.J. Scherer; Sighart F. Fischer

doi:10.1016/S1386-1425(98)00069-9

Charge transfer states of the reaction center

P. O.J. Scherer, Sighart F. Fischer

TUM Emeriti of Excellence

Technical University of Munich

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

11 Scopus citations

Abstract

The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers B_L, and B_Mand the two pheophytines H_L and H_Mare treated together with the surrounding residues quantum mechanically within a supermolecule approach on the basis of an INDO approximation. High order configuration interactions are incorporated to account for polarization effects and long range electrostatic effects of the protein are considered. The results are analyzed with regard to symmetry breaking effects between the L- and the M-branch. Internal reorganization effects within the dimer are also discussed.

Original language	English
Pages (from-to)	1191-1199
Number of pages	9
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	54
Issue number	9
DOIs	https://doi.org/10.1016/S1386-1425(98)00069-9
State	Published - 15 Aug 1998

Keywords

Charge transfer states
Electron transfer energetics
Quantum calculations

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10.1016/S1386-1425(98)00069-9

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title = "Charge transfer states of the reaction center",

abstract = "The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers BL, and BMand the two pheophytines HL and HMare treated together with the surrounding residues quantum mechanically within a supermolecule approach on the basis of an INDO approximation. High order configuration interactions are incorporated to account for polarization effects and long range electrostatic effects of the protein are considered. The results are analyzed with regard to symmetry breaking effects between the L- and the M-branch. Internal reorganization effects within the dimer are also discussed.",

keywords = "Charge transfer states, Electron transfer energetics, Quantum calculations",

author = "Scherer, {P. O.J.} and Fischer, {Sighart F.}",

note = "Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft (SFB 143 and SFB 277).",

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doi = "10.1016/S1386-1425(98)00069-9",

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T1 - Charge transfer states of the reaction center

AU - Scherer, P. O.J.

AU - Fischer, Sighart F.

N1 - Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft (SFB 143 and SFB 277).

PY - 1998/8/15

Y1 - 1998/8/15

N2 - The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers BL, and BMand the two pheophytines HL and HMare treated together with the surrounding residues quantum mechanically within a supermolecule approach on the basis of an INDO approximation. High order configuration interactions are incorporated to account for polarization effects and long range electrostatic effects of the protein are considered. The results are analyzed with regard to symmetry breaking effects between the L- and the M-branch. Internal reorganization effects within the dimer are also discussed.

AB - The energies of the low lying charge transfer states relevant for the photoinduced charge separation are analysed for Rps. viridis. The main prosthetic groups consisting of the special pair dimer P, the two adjacent monomers BL, and BMand the two pheophytines HL and HMare treated together with the surrounding residues quantum mechanically within a supermolecule approach on the basis of an INDO approximation. High order configuration interactions are incorporated to account for polarization effects and long range electrostatic effects of the protein are considered. The results are analyzed with regard to symmetry breaking effects between the L- and the M-branch. Internal reorganization effects within the dimer are also discussed.

KW - Charge transfer states

KW - Electron transfer energetics

KW - Quantum calculations

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DO - 10.1016/S1386-1425(98)00069-9

M3 - Article

AN - SCOPUS:0346854045

SN - 1386-1425

VL - 54

SP - 1191

EP - 1199

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 9

ER -

Charge transfer states of the reaction center

Abstract

Keywords

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