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Vibronic coupling in Frenkel and charge‐transfer states of oligothiophene crystals
Author(s) -
Stradomska Anna,
Kulig Waldemar,
Petelenz Piotr
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201000639
Subject(s) - exciton , hamiltonian (control theory) , vibronic coupling , crystal (programming language) , vibronic spectroscopy , physics , coupling (piping) , linear subspace , charge (physics) , representation (politics) , quantum mechanics , molecular physics , condensed matter physics , materials science , spectral line , molecule , mathematics , pure mathematics , metallurgy , politics , political science , mathematical optimization , computer science , law , programming language
A novel approach, recently proposed to describe exciton–phonon coupling in Frenkel states of an infinite molecular crystal, is generalized to incorporate charge‐transfer (CT) excitons. Both types of electronic excitations are treated on the same footing. The corresponding Hamiltonian in the Lang–Firsov representation is subdivided into subspaces representing one‐particle, two‐particle, etc., excitations, and (after truncating the basis set to manageable size) numerically diagonalized to yield the absorption as well as the electroabsorption (EA) spectrum. The emphasis is on the latter, previously reproduced only in the limiting cases of weak or strong vibronic coupling. The calculations are presented for the sexithiophene crystal, with parameterization based on independent experimental and theoretical estimates.