Title of article
An excitonic method based on PPP Hamiltonian: application to the dimerization of polyenes
Author/Authors
Stéphane Pleutin، نويسنده , , S. and Fave، نويسنده , , J-L، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
2
From page
302
To page
303
Abstract
Starting from the Pariser-Parr-Pople Hamiltonian, we have proposed an effective Hamiltonian based on a local description of a conjugated polymer in terms of monomers. The model is adapted to the description of the ground and low energy excited states. It is here applied to treat the problem of dimerization of trans-polyacetylene and its evolution when the polyene size decreases.
Keywords
Semi-empirical models and model calculations , Excitation spectra calculations , electron density , Polyacetylene and derivatives , Low-bandgap conjugated polymers
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2072150
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