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Bibliographic Data
Control Number359599
Date and Time of Latest Transaction20200116100252.AM
General Information200116s |||||||||b ||00|||
Cataloging SourceSTII-DOST
Local Call Number(T) QP671.C45 B37 2014
Main Entry - Personal NameBarquilla, Michael Dave P.
Title StatementTime-dependent density functional theory (TDDFT) study of the excitations of Chlorophyll a in oxygenic photosynthetic systems by Michael Dave P. Barquilla
Physical Descriptionxii, 129 leaves figures, tables
Summary, Etc.The structure of Chlorophyll a was extracted from the Protein Data Bank (PDB code: 3BZ1.pdb). Using this, two geometry optimizations were performed to obtain the structures og the ground state using Density Functional Theory (DFT) and the first excited state using Time-Dependent Density Functional Theory (TDDFT). Five sighlet excited states were then calculated from the three structures using single point TDDFT. Some intruder states with weak oscillator strenghts were generated after the Q and B bands in all of the three structures. These states involved non-frontier orbitals and as observed in the decrease in the Lambda diagnostic value, these states contain possible double excitation character. The two optimized structures generated Q and B bands with strong oscillator strenghts. In contrast, the PDB structure created localized ?-bonds and partial charges on some atoms that consequently led to the accessibility of new orbitals willing to participate on the configuration mixing, thus different transitions occured in the indicated excited states. Triplet states were also obtained for the nonradiative relaxation of singlet ChlA states. The basis set dependence of the excitation energies were also studies.0
Subject Added Entry - Topical TermaChemistry0
 aChlorophyll -- Excitation0
 aChlorophyll -- Analysis
LocationaDOST STII (T) QP671.C45 B37 2014 THESES T STI-17-1547 1 14-19759 Donation 2016-03-05
 aDOST STII (T) QP671.C45 B37 2014 THESES T STI-17-1579 2 14-19764 Donation 2016-03-05
  
     
 
Physical Location
Department of Science and Technology
Science and Technology Information Institute(T) QP671.C45 B37 2014
  
     
 
Digital Copy
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