Collective optical excitations in one-dimensional porphyrin assemblies

The collective electronic oscillator (CEO) method allows to analyze the electronic excitations in molecular systems. Using this technique the excitations are directly connected to the corresponding one-electron transition density matrices, obtained as eigenmodes of the time dependent Hartree–Fock (T...

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Bibliographic Details
Published in:Synthetic metals 2003-06, Vol.138 (1), p.173-179
Main Author: Ottonelli, M.
Format: Article
Language:English
Subjects:
Applied sciences
Electronic excitations
Exact sciences and technology
Inorganic and organomineral polymers
Physicochemistry of polymers
Porphyrin
Properties and characterization
Time dependent Hartree–Fock
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Summary:The collective electronic oscillator (CEO) method allows to analyze the electronic excitations in molecular systems. Using this technique the excitations are directly connected to the corresponding one-electron transition density matrices, obtained as eigenmodes of the time dependent Hartree–Fock (TDHF) Liouville operator, which represent motions of electron–hole (e–h) pairs. Two-dimensional plots of the density matrices establish the connection between the electronic spectra and the electronic rearrangement due to the photon absorption. In this paper, we use the CEO procedure to study the nature of the electronic excitations on three series of one-dimensional porphyrin systems, showing through the analysis of the CEO eigenmodes how they can be described in terms of Frenkel or Wannier–Mott excitons.
ISSN:0379-6779
1879-3290
DOI:10.1016/S0379-6779(02)01275-4