Publication record
Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
| Title | Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase |
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| Authors | A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sałek, S. Coriani, D. J. D. Wilson, T. Helgaker and H. Ågren |
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| Citation | J. Chem. Phys, 122, 234314 |
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| Doi: | |
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| Year | 2005 |
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| Field | Catalysis |
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| Section | Organic catalysis |
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| Sub-section | General organic catalysis |
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| Keywords | DFT |
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| 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 magneto-electric
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 correlation-consistent
aug-cc-pVDZ and aug-cc-pVTZ 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 electro-magnetic
properties of an electron rich system such as hexafluorobenzene. |
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