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Electron–Molecular Vibration Coupling in Trimerized Organic Ion‐Radical Semiconductors
Author(s) -
Yartsev V. M.
Publication year - 1982
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.2221120132
Subject(s) - trimer , chemistry , electron transfer , atomic physics , electron , excitation , molecule , molecular vibration , charge (physics) , ion , molecular physics , physics , dimer , quantum mechanics , organic chemistry
The totally‐symmetric (a g ) internal molecular vibrational excitations in a trimer are considered. The mode corresponding to the charge transfer (CT) between non‐centric molecules is shown to be responsible for the indirect IR activity. The trimer MO calculations in the site occupation representation are simplified and the symmetry of the basis states is taken into account. Eigenstates and eigenvalues of the molecular trimer with two radical electrons are calculated as a function of the transfer integral, t , and the Coulomb „on‐site” repulsion, U . The following interpretation of the absorption spectrum of the cesium salt of tetracyanoquinodimethane Cs 2 (TCNQ) 3 is given: the 1.4 eV peak is attributed to intratrimer charge transfer excitation, the less than 0.6 eV peak corresponds to the electronic transition between neighbouring trimers. The electron–molecular vibration coupling constants and Hubbard parameters U and t are evaluated for Cs 2 (TCNQ) 3 .