On the consistent definition of spin-orbit effects calculated by relativistic effective core potentials with one-electron spin-orbit operators: Comparison of spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4

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dc.contributor.authorHan, YKko
dc.contributor.authorBae, Cko
dc.contributor.authorLee, Yoon Supko
dc.date.accessioned2013-03-02T19:37:46Z-
dc.date.available2013-03-02T19:37:46Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued1999-05-
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, v.110, no.19, pp.9353 - 9359-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10203/75183-
dc.description.abstractThe spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4 are evaluated by two-component calculations using several relativistic effective core potentials (RECP) with one-electron spin-orbit operators. The used RECPs are shape-consistent RECPs derived by Wildman et al. [J. Chem. Phys. 107, 9975 (1997)] and three sets of energy-consistent (or adjusted) RECPs published by Schwerdtfeger et al. [Phys. Scr. 36, 453 (1987); J. Chem. Phys. 90, 762 (1989)], Kuchle et al. [Mol. Phys. 74, 1245 (1991)], and Leininger et al. [Chem. Phys. 217, 19 (1997)]. The shape-consistent RECP results are in very good agreement with the Kuchle et al. energy-consistent RECP results for all the molecules studied here and all-electron results for TlH. The RECPs of Schwerdtfeger et al. and Leininger et al. seem to provide qualitatively different spin-orbit effects. If one defines spin-free RECP as the potential average of the corresponding two-component RECP, all RECPs give very similar spin-orbit effects for all the cases. Most of the discrepancies of molecular spin-orbit effects among various RECPs reported in the literature may originate from different definitions of RECPs with or without a spin-orbit term and not from the inherent difference in spin-orbit operators. (C) 1999 American Institute of Physics. [S0021-9606(99)30219-1].-
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.subjectADJUSTED ABINITIO PSEUDOPOTENTIALS-
dc.subjectMAIN-GROUP ELEMENTS-
dc.subjectCOMPACT EFFECTIVE POTENTIALS-
dc.subjectHARTREE-FOCK CALCULATIONS-
dc.subjectRARE-EARTH ELEMENTS-
dc.subjectEXPONENT BASIS-SETS-
dc.subjectMOLECULAR CALCULATIONS-
dc.subjectAB-INITIO-
dc.subjectPOLYATOMIC-MOLECULES-
dc.subjectTRANSITION-ELEMENTS-
dc.titleOn the consistent definition of spin-orbit effects calculated by relativistic effective core potentials with one-electron spin-orbit operators: Comparison of spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4-
dc.typeArticle-
dc.identifier.wosid000080154000003-
dc.identifier.scopusid2-s2.0-0001226833-
dc.type.rimsART-
dc.citation.volume110-
dc.citation.issue19-
dc.citation.beginningpage9353-
dc.citation.endingpage9359-
dc.citation.publicationnameJOURNAL OF CHEMICAL PHYSICS-
dc.contributor.localauthorLee, Yoon Sup-
dc.contributor.nonIdAuthorHan, YK-
dc.contributor.nonIdAuthorBae, C-
dc.type.journalArticleArticle-
dc.subject.keywordPlusADJUSTED ABINITIO PSEUDOPOTENTIALS-
dc.subject.keywordPlusMAIN-GROUP ELEMENTS-
dc.subject.keywordPlusCOMPACT EFFECTIVE POTENTIALS-
dc.subject.keywordPlusHARTREE-FOCK CALCULATIONS-
dc.subject.keywordPlusRARE-EARTH ELEMENTS-
dc.subject.keywordPlusEXPONENT BASIS-SETS-
dc.subject.keywordPlusMOLECULAR CALCULATIONS-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusPOLYATOMIC-MOLECULES-
dc.subject.keywordPlusTRANSITION-ELEMENTS-
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