KRAMERS RESTRICTED HARTREE-FOCK METHOD FOR POLYATOMIC-MOLECULES USING ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIALS WITH SPIN ORBIT OPERATORS

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dc.contributor.authorLEE, SYko
dc.contributor.authorLee, Yoon Supko
dc.date.accessioned2013-02-25T22:50:47Z-
dc.date.available2013-02-25T22:50:47Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued1992-06-
dc.identifier.citationJOURNAL OF COMPUTATIONAL CHEMISTRY, v.13, no.5, pp.595 - 601-
dc.identifier.issn0192-8651-
dc.identifier.urihttp://hdl.handle.net/10203/65847-
dc.description.abstractA two-component Kramers' restricted Hartree-Fock method (KRHF) has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin-orbit operators at the Hartree-Fock (HF) level and produces molecular spinors obeying the double group symmetry. The KRHF program enables the variational calculation of spin-orbit interactions at the HF level. KRHF calculations have been performed for the HX, X2, XY(X, Y = I, Br), and CH3I molecules. It is demonstrated that the orbital energies from KRHF calculations are useful for the interpretation of spin-orbit splittings in photoelectron spectra. In all molecules studied, bond lengths are only slightly expanded, harmonic vibrational frequencies are reduced, and bond energies are significantly decreased by the spin-orbit interactions.-
dc.languageEnglish-
dc.publisherJOHN WILEY SONS INC-
dc.subjectTIME-REVERSAL SYMMETRY-
dc.subjectELECTRONIC-STRUCTURE-
dc.subjectNEGATIVE-IONS-
dc.subjectCHEMISTRY-
dc.subjectSYSTEMS-
dc.subjectHBR-
dc.titleKRAMERS RESTRICTED HARTREE-FOCK METHOD FOR POLYATOMIC-MOLECULES USING ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIALS WITH SPIN ORBIT OPERATORS-
dc.typeArticle-
dc.identifier.wosidA1992HV69000008-
dc.type.rimsART-
dc.citation.volume13-
dc.citation.issue5-
dc.citation.beginningpage595-
dc.citation.endingpage601-
dc.citation.publicationnameJOURNAL OF COMPUTATIONAL CHEMISTRY-
dc.contributor.localauthorLee, Yoon Sup-
dc.contributor.nonIdAuthorLEE, SY-
dc.type.journalArticleArticle-
dc.subject.keywordPlusTIME-REVERSAL SYMMETRY-
dc.subject.keywordPlusELECTRONIC-STRUCTURE-
dc.subject.keywordPlusNEGATIVE-IONS-
dc.subject.keywordPlusCHEMISTRY-
dc.subject.keywordPlusSYSTEMS-
dc.subject.keywordPlusHBR-
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CH-Journal Papers(저널논문)
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