MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation).
Ersan Demiralp, Siddharth Dasgupta, William A. Goddard III
Abstract
BEDT-TTF is the donor of the highest Tc organic superconductors. Isotopic shift experiments support an electron−phonon coupling mechanism for the superconductivity. However, the vibrational levels have been only partially observed and assigned, making testing of this mechanism difficult. In order to provide a complete consistent description of all vibrational levels, we carried out Hartree−Fock calculations (6-31G** basis set) to obtain the Hessians and fundamental vibrational frequencies of BEDT-TTF and BEDT-TTF+. With these Hessians and available experimental frequencies, we used Hessian-biased methods to develop the MSX force fields for the neutral and cation BEDT-TTF molecules. Comparison of the calculated frequencies with the available experimental frequencies for the neutral and cation BEDT-TTF molecule shows good agreement.
Group Members
Demiralp, E., Dasgupta, S., & III, W. A. G. (1997). MSX Force Field and Vibrational Frequencies for BEDT-TTF (Neutral and Cation).. *J. Phys. Chem. A*, *101*(10), 1975–1981. https://doi.org/10.1021/jp963004s