DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, HS | ko |
dc.contributor.author | Cho, WK | ko |
dc.contributor.author | Choi, YJ | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-06T17:13:38Z | - |
dc.date.available | 2013-03-06T17:13:38Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2005-04 | - |
dc.identifier.citation | CHEMICAL PHYSICS, v.311, no.1-2, pp.121 - 127 | - |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | http://hdl.handle.net/10203/87738 | - |
dc.description.abstract | Spin-orbit effects on the spectroscopic constants (bond lengths, dissociation energies and harmonic vibrational frequencies) for HX, X-2 (X = Cl, Br and I) and IZ (Z = F, Cl and Br) molecules have been studied using shape-consistent relativistic effective core potentials (RECPs) with effective one-electron spin-orbit operator at HF, MP2, CCSD and CCSD(T) levels. Basis sets of pVTZ quality have been derived for Cl, Br and I for the present work. The spectroscopic constants calculated by the two-component RECP method are in good agreement with those from all-electron Dirac-Coulomb calculations with the basis sets of the similar quality at all levels of theory considered, suggesting that RECP methods mimic all-electron Dirac-Coulomb methods calculations rather well for molecules. Spin-orbit effects elongate the bond lengths, while reduce the dissociation energies and harmonic vibrational frequencies. From the spin-orbit effects on the spectroscopic constants, especially on dissociation energies of IF, ICl, IBr and I-2, it is confirmed that the magnitude of spin-orbit effects increases in the F < Cl < Br < I order. Spin-orbit effects constitute a significant portion of relativistic effects for the studied molecules. For the dissociation energies of the studied molecules, the spin-orbit effects and electron correlation effects are slightly non-additive, implying the need of spin-orbit calculations at the correlated level for the high accuracy. (C) 2004 Elsevier B.V. All rights reserved. | - |
dc.language | English | - |
dc.publisher | Elsevier Science Bv | - |
dc.subject | OPERATORS | - |
dc.subject | KR | - |
dc.title | Spin-orbit effects for the diatomic molecules containing halogen elements studied with relativistic effective core potentials: Hx, X2 (X = Cl, Br and I) and IZ (Z = F, Cl and Br) molecules | - |
dc.type | Article | - |
dc.identifier.wosid | 000227514600015 | - |
dc.identifier.scopusid | 2-s2.0-14544295342 | - |
dc.type.rims | ART | - |
dc.citation.volume | 311 | - |
dc.citation.issue | 1-2 | - |
dc.citation.beginningpage | 121 | - |
dc.citation.endingpage | 127 | - |
dc.citation.publicationname | CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1016/j.chemphys.2004.09.022 | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Lee, HS | - |
dc.contributor.nonIdAuthor | Cho, WK | - |
dc.contributor.nonIdAuthor | Choi, YJ | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | relativistic effects | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | KR | - |
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