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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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- Norman, P. (author)
- Linköpings universitet,Tekniska högskolan,Beräkningsfysik
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- Schimmelpfennig, B. (author)
- Theoretical Chemistry, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
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- Ruud, K. (author)
- Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway
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- AIP Publishing, 2002
- 2002
- English.
- In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 116:16, s. 6914-6923
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- molecular electric properties
- level-correlated calculations
- polarized basis-sets
- 2nd hyperpolarizabilities
- abinitio pseudopotentials
- atoms
- integrals
- cl
- br
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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- Jensen, H. J. A.
- Ågren, Hans
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