DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, YJ | ko |
dc.contributor.author | Han, YK | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-03T12:36:49Z | - |
dc.date.available | 2013-03-03T12:36:49Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2001-08 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.115, no.8, pp.3448 - 3453 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/78700 | - |
dc.description.abstract | To test the convergence of spin-orbit effects for molecules, the ground states of TlH and (113)H are calculated by configuration interaction(CI) calculations using relativistic effective core potentials with one-electron spin-orbit operators. The employed CI methods are the Kramers' restricted CI (KRCI) and the spin-orbit CI (SOCI) methods. The KRCI method includes the spin-orbit interactions in the generation of one-electron basis space through the use of the two-component molecular spinors obtained by the Kramers' restricted Hartree-Fock (KRHF) method, whereas the SOCI adds the spin-orbit term only at the CI level. For systems with heavy atoms, orbital relaxations due to the spin-orbit interaction could become sizable, resulting in slow convergences for the SOCI method. Spin-orbit effects on bond lengths and energies using single- and multireference CI calculations at the SOCI level of theory are evaluated and compared with KRCI results for TlH and (113)H. The spin-orbit effects on energies converge easily for TlH but slowly for (113)H. Especially, bond lengths do not converge for the seventh-row (113)H in our calculations. The present results imply that large-scale multireference SOCI calculations are necessary for some molecules to recover orbital relaxation effects due to large spin-orbit interactions in the SOCI scheme. In those cases, the KRCI scheme based upon two-component spinors will have advantages over SOCI and other one-component orbital based methods. (C) 2001 American Institute of Physics. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | SUPERHEAVY ELEMENTS | - |
dc.subject | SCF CALCULATIONS | - |
dc.subject | GROUND-STATE | - |
dc.subject | FOCK METHOD | - |
dc.subject | OPERATORS | - |
dc.subject | CHEMISTRY | - |
dc.title | The convergence of spin-orbit configuration interaction calculations for TlH and (113)H | - |
dc.type | Article | - |
dc.identifier.wosid | 000170396300004 | - |
dc.identifier.scopusid | 2-s2.0-0035934203 | - |
dc.type.rims | ART | - |
dc.citation.volume | 115 | - |
dc.citation.issue | 8 | - |
dc.citation.beginningpage | 3448 | - |
dc.citation.endingpage | 3453 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Choi, YJ | - |
dc.contributor.nonIdAuthor | Han, YK | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | SUPERHEAVY ELEMENTS | - |
dc.subject.keywordPlus | SCF CALCULATIONS | - |
dc.subject.keywordPlus | GROUND-STATE | - |
dc.subject.keywordPlus | FOCK METHOD | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | CHEMISTRY | - |
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