The tensor components of the electric dipole polarizability at a wavelength of 632.8 nm, those of the magnetizability and the anisotropy of the static hypermagnetizability of furan, thiophene, and selenophene are computed using density functional theory (DFT). The polarizable continuum model (PCM) is employed to describe the system in the condensed phase. We can thus compare the temperature dependence of the Cotton-Mouton constant for the three molecules, both in the gas and in the condensed phase, pure liquids, and solutions, with the results of experiment performed using a 17 T radial access Bitter magnet at the Grenoble High Magnetic Field Laboratory. This allows to analyze, in a direct interaction of theory and experiment, the performance of DFT and PCM in describing high order nonlinear mixed electric and magnetic effects in condensed phase.
|Autori:||C. CAPPELLI; A. RIZZO; MENNUCCI B; J. TOMASI; R. CAMMI; G. L. J. A. RIKKEN; R. MATHEVET; C. RIZZO|
|Titolo:||The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution|
|Anno del prodotto:||2003|
|Digital Object Identifier (DOI):||10.1063/1.1571813|
|Appare nelle tipologie:||1.1 Articolo in rivista|