DC Field | Value | Language |
---|---|---|
dc.contributor.author | BAECK, KK | ko |
dc.contributor.author | LEE, MS | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-02-25T22:45:20Z | - |
dc.date.available | 2013-02-25T22:45:20Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1992-10 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, v.198, no.3-4, pp.273 - 278 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/10203/65821 | - |
dc.description.abstract | All-electron relativistic self-consistent-field (RSCF) method is extended to treat linear molecules with many open shells where each open shell has different symmetry. The extension is based on the omega-omega coupling scheme and the projection operator technique. All-electron RSCF calculations with Slater-type basis functions have been performed for the CO molecule with a closed-shell (CO, 1SIGMA+), one open-shell (CO+, 2SIGMA+), and two open-shell (CO, 3PI and 1PI) configurations. Basis set studies of the RSCF method indicate that the calculations using basis sets of double-zeta quality produce correct trends and reasonable magnitudes of relativistic effects on total and orbital energies, ionization and excitation energies, and pi orbital splittings. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | HARTREE-FOCK CALCULATIONS | - |
dc.subject | MOLECULES | - |
dc.title | ALL-ELECTRON RELATIVISTIC SELF-CONSISTENT-FIELD CALCULATIONS FOR CO AND CO+ | - |
dc.type | Article | - |
dc.identifier.wosid | A1992JR40500005 | - |
dc.identifier.scopusid | 2-s2.0-0001652485 | - |
dc.type.rims | ART | - |
dc.citation.volume | 198 | - |
dc.citation.issue | 3-4 | - |
dc.citation.beginningpage | 273 | - |
dc.citation.endingpage | 278 | - |
dc.citation.publicationname | CHEMICAL PHYSICS LETTERS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | BAECK, KK | - |
dc.contributor.nonIdAuthor | LEE, MS | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | HARTREE-FOCK CALCULATIONS | - |
dc.subject.keywordPlus | MOLECULES | - |
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