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Electron–phonon coupling detection in infrared spectra of ion–radical salts based on dibenztetrathiofulvalen
Author(s) -
Starodub V. A.,
Drushlyak T. B.,
Sleta L. A.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240203
Subject(s) - chemistry , ion , radical ion , electron , infrared , coupling (piping) , spectral line , phonon , coupling constant , infrared spectroscopy , electronic structure , molecular physics , atomic physics , computational chemistry , materials science , condensed matter physics , physics , quantum mechanics , organic chemistry , metallurgy
The electron–phonon coupling constants in a cation radical of dibenztetrathiofulvalen (DBTTF . + ) have been calculated. To calculate the electronic structure of DBTTF . +in equilibrium and distorted structures use was made of the unrestricted Hartree–Fock method as π‐electron approximation for symmetrical vibrations of DBTTF . + . The results obtained are in good agreement with the experimental data on IR spectra of DBTTF‐based cation–radical salts.