DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, MC | ko |
dc.contributor.author | Lee, HS | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.contributor.author | Lee, SY | ko |
dc.date.accessioned | 2013-03-02T19:47:10Z | - |
dc.date.available | 2013-03-02T19:47:10Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1998-12 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.109, no.21, pp.9384 - 9390 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/75222 | - |
dc.description.abstract | We have modified a Dirac-Fock program package, MOLFDIR [L. Visscher et nl., Comput. Phys. Commun. 81, 120 (1994)], to perform two-component molecular spinor calculations based upon the relativistic effective core potentials (REPs) incorporating effective spin-orbit operators. The modified MOLFDIR can be used to perform two-component REP calculations instead of four-component all-electron calculations at various levels of theory including the configuration interaction (CI) level. As a test case for the multireference CI methods, the low-lying states of Tl-2 are calculated with the two-component CI method and the more conventional spin-orbit CI method. Results indicate that the two-component method has some advantages in describing the ground state of Tit while excited states are similarly described by both methods. (C) 1998 American Institute of Physics. [S0021-9606(98)30245-7]. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | ORBIT OPERATORS | - |
dc.subject | TRANSITION-PROBABILITIES | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | DISSOCIATION CURVES | - |
dc.subject | AB-INITIO | - |
dc.subject | MOLECULES | - |
dc.subject | SPECTRUM | - |
dc.subject | RN | - |
dc.subject | XE | - |
dc.title | Low-lying states of Tl-2 calculated by the configuration interaction methods based upon relativistic effective core potentials and two-component spinors | - |
dc.type | Article | - |
dc.identifier.wosid | 000077147900020 | - |
dc.identifier.scopusid | 2-s2.0-0000820443 | - |
dc.type.rims | ART | - |
dc.citation.volume | 109 | - |
dc.citation.issue | 21 | - |
dc.citation.beginningpage | 9384 | - |
dc.citation.endingpage | 9390 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Kim, MC | - |
dc.contributor.nonIdAuthor | Lee, HS | - |
dc.contributor.nonIdAuthor | Lee, SY | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ORBIT OPERATORS | - |
dc.subject.keywordPlus | TRANSITION-PROBABILITIES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | DISSOCIATION CURVES | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | SPECTRUM | - |
dc.subject.keywordPlus | RN | - |
dc.subject.keywordPlus | XE | - |
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