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Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C60
2007 (English)In: Journal of Computational Methods in Sciences and Engineering, ISSN 1472-7978, E-ISSN 1875-8983, Vol. 7, no 5-6, 475-488 p.Article in journal (Refereed) Published
Abstract [en]

The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree-Fock and Kohn-Sham density functional theory. In combination with polarizabilities for C-{60} from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C-6 dipole-dipole dispersion coefficients for the metal cluster-to-cluster and cluster-to-buckminster fullerene interactions are obtained via the Casimir-Polder relation. The B3PW91 results for the polarizabilities and dispersion interactions of the alkali metal dimers and tetramers are benchmarked against couple cluster calculations, and the whole series of calculations are compared against the corresponding work on sodium clusters [J. Chem. Phys. 125, 124306 (2006)]. The error bars of the reported theoretical results for the C-6 coefficients are estimated to be 8%. © 2007 - IOS Press and the authors. All rights reserved.

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2007. Vol. 7, no 5-6, 475-488 p.
Keyword [en]
Dispersions, Fullerenes, Metals, Alkali metal clusters, Alkali-metal dimers, Buckminsterfullerenes, Dispersion coefficient, Dispersion interaction, Frequency-dependent polarizabilities, Kohn-Sham density-functional theory, Linear complexes, Density functional theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198778ScopusID: 2-s2.0-57949105371OAI: oai:DiVA.org:kth-198778DiVA: diva2:1059023
Note

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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