8 research outputs found
Raman scattering in C_{60} and C_{48}N_{12} aza-fullerene: First-principles study
We carry out large scale {\sl ab initio} calculations of Raman scattering
activities and Raman-active frequencies (RAFs) in
aza-fullerene. The results are compared with those of .
Twenty-nine non-degenerate polarized and 29 doubly-degenerate unpolarized RAFs
are predicted for . The RAF of the strongest Raman
signal in the low- and high-frequency regions and the lowest and highest RAFs
for are almost the same as those of .
The study of reveals the importance of electron correlations and
the choice of basis sets in the {\sl ab initio} calculations. Our best
calculated results for with the B3LYP hybrid density functional
theory are in excellent agreement with experiment and demonstrate the desirable
efficiency and accuracy of this theory for obtaining quantitative information
on the vibrational properties of these molecules.Comment: submitted to Phys.Rev.
Electron-Molecular Vibration Coupling in TTF-Based Donors
BEDT-TTF, BMDT-TTF and BEDO-TTF are well known thio-TTF and oxo-TTF (in the former case) derivatives on the basis of which cation-radical salts with 2D type of conductivity can be produced. In this work the comparative analysis of electron-molecular vibration coupling constants (obtained by MNDO quantum-chemical method) that describe the interaction between totally symmetric A modes and electron on HOMO level is performed