ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560240203
Permalink