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Atomic C 6 dispersion coefficients: A four-component relativistic Kohn-Sham study
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2012 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 110, no 19-20, 2535-2541 p.Article in journal (Refereed) Published
Abstract [en]

We present C 6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.

Place, publisher, year, edition, pages
Taylor & Francis, 2012. Vol. 110, no 19-20, 2535-2541 p.
Keyword [en]
C6 dispersion coefficient, density functional theory, relativistic effects, van der Waals interaction, Closed shell atoms, Complex polarization propagator, Density functionals, Dipole-dipole, Dispersion coefficient, Heavy elements, Imaginary frequency, Periodic table, Polarizabilities, Reference data, Scalar-relativistic effects, Spin-orbit effects, Van Der Waals interactions, Boltzmann equation, Chemical elements, Relativity, Van der Waals forces, Atoms
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198740DOI: 10.1080/00268976.2012.709283ISI: 000310570200024ScopusID: 2-s2.0-84868352812OAI: oai:DiVA.org:kth-198740DiVA: diva2:1059081
Note

QC 20161222

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

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Citation style
  • apa
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  • de-DE
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