DC Field | Value | Language |
---|---|---|
dc.contributor.author | Han, YK | ko |
dc.contributor.author | Bae, C | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-02T19:37:46Z | - |
dc.date.available | 2013-03-02T19:37:46Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1999-05 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.110, no.19, pp.9353 - 9359 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/75183 | - |
dc.description.abstract | The 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.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | ADJUSTED ABINITIO PSEUDOPOTENTIALS | - |
dc.subject | MAIN-GROUP ELEMENTS | - |
dc.subject | COMPACT EFFECTIVE POTENTIALS | - |
dc.subject | HARTREE-FOCK CALCULATIONS | - |
dc.subject | RARE-EARTH ELEMENTS | - |
dc.subject | EXPONENT BASIS-SETS | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | AB-INITIO | - |
dc.subject | POLYATOMIC-MOLECULES | - |
dc.subject | TRANSITION-ELEMENTS | - |
dc.title | 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 | - |
dc.type | Article | - |
dc.identifier.wosid | 000080154000003 | - |
dc.identifier.scopusid | 2-s2.0-0001226833 | - |
dc.type.rims | ART | - |
dc.citation.volume | 110 | - |
dc.citation.issue | 19 | - |
dc.citation.beginningpage | 9353 | - |
dc.citation.endingpage | 9359 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Han, YK | - |
dc.contributor.nonIdAuthor | Bae, C | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ADJUSTED ABINITIO PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | MAIN-GROUP ELEMENTS | - |
dc.subject.keywordPlus | COMPACT EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | HARTREE-FOCK CALCULATIONS | - |
dc.subject.keywordPlus | RARE-EARTH ELEMENTS | - |
dc.subject.keywordPlus | EXPONENT BASIS-SETS | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | POLYATOMIC-MOLECULES | - |
dc.subject.keywordPlus | TRANSITION-ELEMENTS | - |
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