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Density-functional ...
Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
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Rizzo, A. (författare)
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Cappelli, C. (författare)
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Jansik, B. (författare)
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Jonsson, D. (författare)
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- Salek, Pawel (författare)
- KTH,Teoretisk kemi
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Coriani, S. (författare)
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Wilson, D. J. D. (författare)
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Helgaker, T. (författare)
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2005
- 2005
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 122:23
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- gradient-induced birefringence
- correct asymptotic-behavior
- field-gradient
- cotton-mouton
- temperature-dependence
- jones birefringence
- quadrupole-moments
- benzene
- molecules
- exchange
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- art (ämneskategori)
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