DC Field | Value | Language |
---|---|---|
dc.contributor.author | LEE, SY | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-02-25T22:49:12Z | - |
dc.date.available | 2013-02-25T22:49:12Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1991-12 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, v.187, no.3, pp.302 - 308 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/10203/65839 | - |
dc.description.abstract | The two-component Hartree-Fock method using relativistic effective core potentials (RECP) is extended to include electron correlations by second-order Moller-Plesset perturbation theory (MP2). The present method simultaneously treats electron correlation and all the relativistic effects in REP including spin-orbit effects. It is possible to estimate differential correlation effects on molecular properties due to the relativity and/or the spin-orbit interactions at the MP2 level using the present method. Test calculations have been performed for HX, X2, XY (X, Y = Br, I), and PbH4 molecules. Spin-orbit and electron-correlation effects are rather small for the equilibrium bond lengths and dissociation energies of the tested molecules, but exhibit interesting trends. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | PSEUDOPOTENTIAL CALCULATIONS | - |
dc.subject | SCF CALCULATIONS | - |
dc.subject | ABINITIO | - |
dc.subject | STATES | - |
dc.subject | CHEMISTRY | - |
dc.subject | MOLECULES | - |
dc.subject | ATOMS | - |
dc.subject | BR-2 | - |
dc.subject | TIH | - |
dc.title | 2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY CALCULATIONS WITH RELATIVISTIC EFFECTIVE CORE POTENTIALS INCLUDING SPIN ORBIT OPERATORS | - |
dc.type | Article | - |
dc.identifier.wosid | A1991GV04700020 | - |
dc.identifier.scopusid | 2-s2.0-44949286257 | - |
dc.type.rims | ART | - |
dc.citation.volume | 187 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 302 | - |
dc.citation.endingpage | 308 | - |
dc.citation.publicationname | CHEMICAL PHYSICS LETTERS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | LEE, SY | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | PSEUDOPOTENTIAL CALCULATIONS | - |
dc.subject.keywordPlus | SCF CALCULATIONS | - |
dc.subject.keywordPlus | ABINITIO | - |
dc.subject.keywordPlus | STATES | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | ATOMS | - |
dc.subject.keywordPlus | BR-2 | - |
dc.subject.keywordPlus | TIH | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.