DC Field | Value | Language |
---|---|---|
dc.contributor.author | Han, YK | ko |
dc.contributor.author | Bae, C | ko |
dc.contributor.author | Son, SK | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-02T19:35:28Z | - |
dc.date.available | 2013-03-02T19:35:28Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2000-02 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.112, no.6, pp.2684 - 2691 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/75175 | - |
dc.description.abstract | Spin-orbit effects on the bond lengths and dissociation energies of sixth- and seventh-row p-block element monohydrides MH(M = Tl-Rn and element 113-118) are evaluated using relativistic effective core potentials at the coupled-cluster level of theory. Spin-orbit effects play a dominant role in the determination of molecular properties for the seventh-row hydrides. Spin-orbit effects on the bond lengths and dissociation energies of seventh-row hydrides are qualitatively similar to, but substantially larger than those of the sixth-row homologs due to the enormous spin-orbit splitting of 7p orbitals. Spin-orbit interactions change the bond lengths of sixth- and seventh-row hydrides by -0.02 similar to +0.03 Angstrom and -0.21 similar to +0.21 Angstrom, respectively. Spin-orbit interactions usually elongate the bond lengths except for the molecules of the (p(1/2))(1)-valence atoms, i.e., TlH and (113)H. The maximum elongation is predicted for (115)H, where the element 115(eka-bismuth) has the (7p(3/2))(1) configuration outside the inner (7p(1/2))(2) closed-shell. The spin-orbit coupling weakens the bondings between the heavy element and the hydrogen except for BiH and changes the dissociation energies by -0.71 similar to +0.08 eV and -2.18 similar to -0.23 eV for sixth- and seventh-row hydrides, respectively. The dissociation energy of the (114)H molecule is merely 0.39 eV, because the element 114(eka-lead) has a closed-shell electronic structure in the jj-coupling scheme. The bonding between the element 118(eka-radon), which is another closed-shell atom, and hydrogen is very weak and can be regarded as a pure van der Waals bond. But with highly electronegative elements the element 118 seems to form more stable compounds than other closed-shell atoms such as the element 112(eka-mercury) or the element 114. (C) 2000 American Institute of Physics. [S0021-9606(00)30606-7]. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject | CONFIGURATION-INTERACTION | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject | ELECTRONIC-STRUCTURE | - |
dc.subject | HYDROGEN HALIDES | - |
dc.subject | PROGRAM PACKAGE | - |
dc.subject | HEAVY | - |
dc.subject | CHEMISTRY | - |
dc.title | Spin-orbit effects on the transactinide p-block element monohydrides MH (M=element 113-118) | - |
dc.type | Article | - |
dc.identifier.wosid | 000085043000013 | - |
dc.identifier.scopusid | 2-s2.0-0000184026 | - |
dc.type.rims | ART | - |
dc.citation.volume | 112 | - |
dc.citation.issue | 6 | - |
dc.citation.beginningpage | 2684 | - |
dc.citation.endingpage | 2691 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Han, YK | - |
dc.contributor.nonIdAuthor | Bae, C | - |
dc.contributor.nonIdAuthor | Son, SK | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | CONFIGURATION-INTERACTION | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | ABINITIO PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | HYDROGEN HALIDES | - |
dc.subject.keywordPlus | PROGRAM PACKAGE | - |
dc.subject.keywordPlus | HEAVY | - |
dc.subject.keywordPlus | CHEMISTRY | - |
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