title: Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase.
abstract: 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-zeta 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.
authors: Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, via G. Moruzzi 1, 1-56124 Pisa, Italy. rizzo@ipcf.cnr.it
authors: Antonio
authors: A
authors: Rizzo
authors: Chiara
authors: C
authors: Cappelli
authors: Branislav
authors: B
authors: Jansík
authors: Dan
authors: D
authors: Jonsson
authors: Paweł
authors: P
authors: Sałek
authors: Sonia
authors: S
authors: Coriani
authors: David J D
authors: DJ
authors: Wilson
authors: Trygve
authors: T
authors: Helgaker
authors: Hans
authors: H
authors: Agren