A series of electric and magnetic properties of hexafluorobenzene have been calculated, including the electric dipole polarizability, magnetizability, electric quadrupole moment, and nonlinear mixed electric dipole-magnetic dipole-electric quadrupole hyperpolarizabilities needed to obtain estimates of the Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric birefringences in the vapor phase. Time-dependent density-functional theory was employed for the calculation of linear-, quadratic, and cubic response functions. A number of density functionals have been considered, along with Sadlej’s triple-z basis set and the augmented correlation-consistent polarized valence double zeta and augmented correlation-consistent polarized valence triple zeta basis sets. Comparisons have been made with experiment where possible. The analysis of results allows for an assessment of the capability of time-dependent density-functional theory for high-order electromagnetic properties of an electron-rich system such as hexafluorobenzene.
|Autori:||A. RIZZO; CAPPELLI C; B. JANSIK; D. JONSSON; P. SA LEK; S. CORIANI; D. J. D; WILSON; T. HELGAKER; H. AGREN|
|Titolo:||Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase|
|Anno del prodotto:||2005|
|Digital Object Identifier (DOI):||10.1063/1.1935513|
|Appare nelle tipologie:||1.1 Articolo in rivista|