DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, HS | ko |
dc.contributor.author | Han, YK | ko |
dc.contributor.author | Kim, MC | ko |
dc.contributor.author | Bae, CB | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-02T13:01:27Z | - |
dc.date.available | 2013-03-02T13:01:27Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1998-08 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, v.293, no.1-2, pp.97 - 102 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/10203/73637 | - |
dc.description.abstract | We have modified the MOLFDIR code by Visscher and coworkers to use one electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au-2, TIH and TI2, are performed to show that spin-orbit effects vary depending upon the level of theory employed. (C) 1998 Elsevier Science B.V. All rights reserved. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au-2, TlH and Tl-2 | - |
dc.type | Article | - |
dc.identifier.wosid | 000075602500015 | - |
dc.identifier.scopusid | 2-s2.0-0002611801 | - |
dc.type.rims | ART | - |
dc.citation.volume | 293 | - |
dc.citation.issue | 1-2 | - |
dc.citation.beginningpage | 97 | - |
dc.citation.endingpage | 102 | - |
dc.citation.publicationname | CHEMICAL PHYSICS LETTERS | - |
dc.identifier.doi | 10.1016/S0009-2614(98)00760-X | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Lee, HS | - |
dc.contributor.nonIdAuthor | Han, YK | - |
dc.contributor.nonIdAuthor | Kim, MC | - |
dc.contributor.nonIdAuthor | Bae, CB | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.subject.keywordPlus | GOLD HYDRIDE | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | RN | - |
dc.subject.keywordPlus | TRANSFORMATION | - |
dc.subject.keywordPlus | STATES | - |
dc.subject.keywordPlus | ATOMS | - |
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