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C6 dipole-dipole dispersion coefficients for the n-alkanes: Test of an additivity procedure
2004 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 69, no 4, 044701-1 p.Article in journal (Refereed) Published
Abstract [en]

The dipole-dipole dispersion coefficients for pairs of n-alkane molecules with six or less carbon atoms were studied. The calculations were based on the dynamic polarizabilities of the molecules on the imaginary frequency axis. The dynamic polarizabilities in turn were obtained from Kohn-Sham density-functional theory polarization propagator calculations using the hybrid B3LYP exchange-correlation functional. The results for the static polarizabilities of each molecule were decomposed into bond polarizabilities and values for the polarizabilities of the C-H and C-C bonds.

Place, publisher, year, edition, pages
American Physical Society, 2004. Vol. 69, no 4, 044701-1 p.
Keyword [en]
Approximation theory, Carbon, Chemical bonds, Dimers, Dispersions, Electron transitions, Integration, Molecules, Probability density function, Van der Waals forces, Casimir regions, Casimir-Polder potential, Dipole-dipole interactions, Dispersion coefficient, Paraffins
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198797DOI: 10.1103/PhysRevA.69.044701ISI: 000221276400144ScopusID: 2-s2.0-2942627316OAI: diva2:1058930

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Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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