MSX FORCE FIELD AND VIBRATIONAL FREQUENCIES FOR BEDT-TTF (NEUTRAL AND CATION)

摘要: BEDT-TTF is the donor of highest Tc organic superconductors. Isotopic shift experiments support an electron−phonon coupling mechanism for superconductivity. However, vibrational levels have been only partially observed and assigned, making testing this difficult. In order to provide a complete consistent description all levels, we carried out Hartree−Fock calculations (6-31G** basis set) obtain Hessians fundamental frequencies BEDT-TTF+. With these available experimental frequencies, used Hessian-biased methods develop MSX force fields neutral cation molecules. Comparison calculated with molecule shows good agreement.