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Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory
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2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 116, no 16, 6914-6923 p.Article in journal (Refereed) Published
Abstract [en]

Relativistic calculations of electric dipole moments, linear polarizabilities, and first- and second-order hyperpolarizabilities have been carried out for the isovalent group VI dihydrides (O-Po) and group VII monohydrides (F-At) at three different levels: the time-dependent Dirac-Hartree-Fock approximation, the time-dependent Hartree-Fock approximation with a Douglas-Kroll transformed one-component Hamiltonian, and the time-dependent Hartree-Fock approximation with effective-core potentials. These calculations are compared with nonrelativistic time-dependent Hartree-Fock results in order to elucidate the role of relativistic effects on these properties and to investigate the extent to which the Douglas-Kroll approach and the effective-core potentials-both of which neglect spin-dependent terms but are computationally less demanding-are able to reproduce the 4-component Dirac-Hartree-Fock results. The results show that qualitatively correct relativistic corrections in most cases can be obtained with the more approximative methods, but that a quantitative agreement with 4-component calculations is often not obtained.

Place, publisher, year, edition, pages
2002. Vol. 116, no 16, 6914-6923 p.
Keyword [en]
molecular electric properties, level-correlated calculations, polarized basis-sets, 2nd hyperpolarizabilities, abinitio pseudopotentials, atoms, integrals, cl, br
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-21464DOI: 10.1063/1.1463437ISI: 000174973600007OAI: oai:DiVA.org:kth-21464DiVA: diva2:340162
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QC 20161222

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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