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Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
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2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 23Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2005. Vol. 122, no 23
Keyword [en]
gradient-induced birefringence, correct asymptotic-behavior, field-gradient, cotton-mouton, temperature-dependence, jones birefringence, quadrupole-moments, benzene, molecules, exchange
URN: urn:nbn:se:kth:diva-14860DOI: 10.1063/1.1935513ISI: 000230091400025OAI: diva2:332901
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Salek, PawelÅgren, Hans
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Theoretical Chemistry
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