A Survey on Electronic Structure of the Chlorophyll Molecules Participating in Photosynthesis Process, M.Sc. Thesis Sharif University of Technology ; Vesaghi, Mohammad Ali (Supervisor)
Abstract
Optimized structure of the chlorophyll a and b molecules was obtained for LDA and GGA approximation by SIESTA package. Calculation illustrate that tails are curved in the optimized structure for both chlorophyll a and chlorophyll b molecules; in addition, Antennas, which are attached to the head of molecules, are located in optimized-spatial state. This optimized structure of chlorophyll a is similar to the calculated structure in ref [42]. Electrical dipole are calculated from ground state electron density of chlorophylls. Total electrical dipole of chlorophyll a for GGA and LDA approximation are 4.662 and 4.813 Debay, and these value for chlorophyll b are 1.435 and 1.302 Debay,...
Cataloging briefA Survey on Electronic Structure of the Chlorophyll Molecules Participating in Photosynthesis Process, M.Sc. Thesis Sharif University of Technology ; Vesaghi, Mohammad Ali (Supervisor)
Abstract
Optimized structure of the chlorophyll a and b molecules was obtained for LDA and GGA approximation by SIESTA package. Calculation illustrate that tails are curved in the optimized structure for both chlorophyll a and chlorophyll b molecules; in addition, Antennas, which are attached to the head of molecules, are located in optimized-spatial state. This optimized structure of chlorophyll a is similar to the calculated structure in ref [42]. Electrical dipole are calculated from ground state electron density of chlorophylls. Total electrical dipole of chlorophyll a for GGA and LDA approximation are 4.662 and 4.813 Debay, and these value for chlorophyll b are 1.435 and 1.302 Debay,...
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