Electron–phonon coupling detection in infrared spectra of ion–radical salts based on dibenztetrathiofulvalen
- 1 August 1983
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 24 (2) , 149-159
- https://doi.org/10.1002/qua.560240203
Abstract
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.Keywords
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