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Atomic C 6 dispersi...
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Sulzer, D.University of Strasbourg, France
(författare)
Atomic C 6 dispersion coefficients : A four-component relativistic Kohn-Sham study
- Artikel/kapitelEngelska2012
Förlag, utgivningsår, omfång ...
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2012-08-10
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Taylor & Francis,2012
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-198740
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198740URI
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https://doi.org/10.1080/00268976.2012.709283DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-86049URI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20161222
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Funding Agencies|Ministere de lEnseignement Superieur et de la Recherche (France)||Swedish Research Council|621-2010-5014|
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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.
Ämnesord och genrebeteckningar
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NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
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NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
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C6 dispersion coefficient
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density functional theory
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relativistic effects
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van der Waals interaction
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Closed shell atoms
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Complex polarization propagator
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Density functionals
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Dipole-dipole
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Dispersion coefficient
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Heavy elements
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Imaginary frequency
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Periodic table
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Polarizabilities
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Reference data
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Scalar-relativistic effects
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Spin-orbit effects
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Van Der Waals interactions
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Boltzmann equation
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Chemical elements
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Relativity
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Van der Waals forces
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Atoms
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TECHNOLOGY
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Norman, PatrickLinköpings universitet,Beräkningsfysik,Tekniska högskolan(Swepub:liu)patno81
(författare)
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Saue, T.University of Toulouse 3, France
(författare)
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University of Strasbourg, FranceBeräkningsfysik
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Molecular Physics: Taylor & Francis110:19-20, s. 2535-25410026-89761362-3028
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