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Complex polarization propagator method for calculation of dispersion coefficients of extended π -conjugated systems: The C 6 coefficients of polyacenes and C 60
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 12, 124312Article in journal (Refereed) Published
Abstract [en]

The frequency-dependent polarizabilities and the C6 dipole-dipole dispersion coefficients for the first members of the polyacenes namely benzene, naphthalene, anthracene, and naphthacene as well as the fullerene C60 have been calculated at the time-dependent Hartree-Fock level and the time-dependent density-functional theory level with the hybrid B3LYP exchange-correlation functional. The dynamic polarizabilities at imaginary frequencies are obtained with use of the complex linear polarization propagator method and the C6 coefficients are subsequently determined from the Casimir-Polder relation. We report the first ab initio calculations of the C6 coefficients for the molecules under consideration, and our recommended value for the dispersion coefficient of the fullerene is 101.0 a.u. © 2005 American Institute of Physics.

Place, publisher, year, edition, pages
2005. Vol. 123, no 12, 124312
Keyword [en]
Complex polarization propagator, Frequency-dependent polarizabilities, Hartree-Fock level, Linear polarization, Dispersions, Naphthalene, Polarization, Carbon
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198790DOI: 10.1063/1.2035589ScopusID: 2-s2.0-26044433769OAI: diva2:1058934

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