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- Norman, P.Linköpings universitet,Tekniska högskolan,Beräkningsfysik (author)
Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory
- Article/chapterEnglish2002
Publisher, publication year, extent ...
- AIP Publishing,2002
- printrdacarrier
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- LIBRIS-ID:oai:DiVA.org:kth-21464
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-21464URI
- https://doi.org/10.1063/1.1463437DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-47035URI
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- Language:English
- Summary in:English
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- QC 20161222
- 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 and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- molecular electric properties
- level-correlated calculations
- polarized basis-sets
- 2nd hyperpolarizabilities
- abinitio pseudopotentials
- atoms
- integrals
- cl
- br
- TECHNOLOGY
Added entries (persons, corporate bodies, meetings, titles ...)
- Schimmelpfennig, B.Theoretical Chemistry, Royal Institute of Technology, SE-100 44 Stockholm, Sweden (author)
- Ruud, K.Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway (author)
- Jensen, H. J. A.Department of Chemistry, University of Southern Denmark, DK-5230 Odense M, Denmark,Ågren, H., Theoretical Chemistry, Royal Institute of Technology, SE-100 44 Stockholm, Sweden (author)
- Ågren, HansKTH,Bioteknologi(Swepub:kth)u1l2s96v (author)
- Linköpings universitetTekniska högskolan (creator_code:org_t)
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- In:Journal of Chemical Physics: AIP Publishing116:16, s. 6914-69230021-96061089-7690
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