Ab initio quartic force field of stannane and rotational analysis of the ν1 infrared band of H(120)SnD3.

Stannane, SnH(4), has been studied both theoretically, using high-level ab initio methods, and experimentally, using high-resolution spectroscopy to analyze the Sn-H stretching fundamental band of the H(120)SnD(3) isotopologue. The geometry and the anharmonic force field of the molecule have been calculated ab initio, using the coupled-cluster with single, double, and perturbative triple excitations level of theory. H(120)SnD(3), present as minor isotopologue in (120)SnD(4), has been studied by Fourier transform spectroscopy at an effective resolution of ca.

Temperature dependence of charge mobility in model discotic liquid crystals.

We address the calculation of charge carrier mobility of liquid-crystalline columnar semiconductors, a very promising class of materials in the field of organic electronics. We employ a simple coarse-grained theoretical approach and study in particular the temperature dependence of the mobility of the well-known triphenylene family of compounds, combining a molecular-level simulation for reproducing the structural changes and the Miller-Abrahams model for the evaluation of the transfer rates within the hopping regime. The effects of electric field, positional and energetic disorder are also considered.

Ab initio anharmonic force field and rotational analyses of infrared bands of perchloryl fluoride.

Perchloryl fluoride, FClO(3), has been studied both experimentally and theoretically, using high-resolution Fourier transform spectroscopy and high-level ab initio methods. The geometry, dipole moment, and anharmonic force field of the molecule have been calculated ab initio, using the coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] level of theory. The infrared spectra of monoisotopic species have been recorded.