Semiempirical quantum chemical calculation on the chlorophyll—water system and determination of excitonic characteristics of a model chloroplast

Molecular orbitals of the chlorophyll—water system and its dimer have been calculated by the CNDO method. The CNDO/S excitation energies have been computed. Excitonic characteristics of a model crystal of chlorophyll—water molecules have been calculated. The dimensions of the model crystal are same...

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Bibliographic Details
Published in:Chemical physics letters 1990-10, Vol.173 (4), p.360-366
Main Authors: Datta, Sambhu Nath, Priyadarshy, Satyam
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
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Summary:Molecular orbitals of the chlorophyll—water system and its dimer have been calculated by the CNDO method. The CNDO/S excitation energies have been computed. Excitonic characteristics of a model crystal of chlorophyll—water molecules have been calculated. The dimensions of the model crystal are same as those of a typical thylakoid unit. Characteristics of the trap (chlorophyll special pair) have also been determined.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(90)85284-J