DC Field | Value | Language |
---|---|---|
dc.contributor.author | LEE, SY | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-02-25T22:50:47Z | - |
dc.date.available | 2013-02-25T22:50:47Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1992-06 | - |
dc.identifier.citation | JOURNAL OF COMPUTATIONAL CHEMISTRY, v.13, no.5, pp.595 - 601 | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.uri | http://hdl.handle.net/10203/65847 | - |
dc.description.abstract | A 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.language | English | - |
dc.publisher | JOHN WILEY SONS INC | - |
dc.subject | TIME-REVERSAL SYMMETRY | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | NEGATIVE-IONS | - |
dc.subject | CHEMISTRY | - |
dc.subject | SYSTEMS | - |
dc.subject | HBR | - |
dc.title | KRAMERS RESTRICTED HARTREE-FOCK METHOD FOR POLYATOMIC-MOLECULES USING ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIALS WITH SPIN ORBIT OPERATORS | - |
dc.type | Article | - |
dc.identifier.wosid | A1992HV69000008 | - |
dc.type.rims | ART | - |
dc.citation.volume | 13 | - |
dc.citation.issue | 5 | - |
dc.citation.beginningpage | 595 | - |
dc.citation.endingpage | 601 | - |
dc.citation.publicationname | JOURNAL OF COMPUTATIONAL CHEMISTRY | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | LEE, SY | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | TIME-REVERSAL SYMMETRY | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | NEGATIVE-IONS | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | HBR | - |
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