DC Field | Value | Language |
---|---|---|
dc.contributor.author | Han, YK | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-02T19:48:13Z | - |
dc.date.available | 2013-03-02T19:48:13Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1999-02 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.103, no.8, pp.1104 - 1108 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/75231 | - |
dc.description.abstract | Ab initio calculations of RgF(n) (Rg = Xe, Rn, and Element 118; n = 2, 4) were performed using relativistic effective core potentials and two-component HF, MP2, CCSD, and CCSD(T) methods. Geometries were optimized at the HF level with and without effective spin-orbit operators. The D-4h, structures of all tetrafluorides and the linear difluorides are local minima with and without spin-orbit interactions. Spin-orbit contributions makes the T-d form of (118)F-4 another local minimum with the energy comparable to that of the D-4h one. The spin-orbit interactions stabilize the (118) fluorides by a significant margin (similar to 2.0 eV) and the Rn fluorides by 40-60% (0.2 similar to 0.4 eV) of the stabilization energy obtained at the corresponding scalar relativistic level. For (118)F-4, the vibrational frequency of the B-2u mode of the D-4h form decreases from 143 to 20 cm(-1) upon inclusion of the spin-orbit interactions, and a doubly degenerate mode of the T-d structure, which is stable only with the inclusion of spin-orbit interactions, has the frequency of 34 cm(-1), indicating that the (118)F-4 molecule is very flexible due to spin-orbit effects. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject | ELECTRON CORRELATION | - |
dc.subject | OPERATORS | - |
dc.subject | FLUORIDES | - |
dc.subject | CHEMISTRY | - |
dc.subject | HEAVY | - |
dc.title | Structures of RgF(n), (Rg = Xe, Rn, and element 118; n = 2, 4) calculated by two-component spin-orbit methods. A spin-orbit induced isomer of (118)F-4 | - |
dc.type | Article | - |
dc.identifier.wosid | 000079014700016 | - |
dc.identifier.scopusid | 2-s2.0-0013356195 | - |
dc.type.rims | ART | - |
dc.citation.volume | 103 | - |
dc.citation.issue | 8 | - |
dc.citation.beginningpage | 1104 | - |
dc.citation.endingpage | 1108 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Han, YK | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | ELECTRON CORRELATION | - |
dc.subject.keywordPlus | OPERATORS | - |
dc.subject.keywordPlus | FLUORIDES | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | HEAVY | - |
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