The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

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dc.contributor.author Seth, M. en
dc.contributor.author Schwerdtfeger, P. en
dc.contributor.author Faegri, K. en
dc.date.accessioned 2009-09-03T04:39:29Z en
dc.date.available 2009-09-03T04:39:29Z en
dc.date.issued 1999 en
dc.identifier.citation Journal of Chemical Physics 111 (14), 6422-6433. 1999 en
dc.identifier.issn 0021-9606 en
dc.identifier.other eid=2-s2.0-0000671193 en
dc.identifier.uri http://hdl.handle.net/2292/5178 en
dc.description An open access copy of this article is available and complies with the copyright holder/publisher conditions. en
dc.description.abstract The chemistry of element 113 is investigated by theoretical methods. The results of fully relativistic calculations for (113)H and (113)F are compared with those derived by other techniques to obtain an indication of the accuracy of the more approximate models as well as the importance of including scalar and/or spin-orbit relativistic effects. Both of these effects are found to be important. The spin-orbit coupled pseudopotential approximation yields results of satisfactory accuracy, but the two relativistic methods that do not include spin-orbit coupling (Douglas-Kroll and scalar relativistic pseudopotential method) do not agree so well with each other. The calculated properties of (113)H and (113)F and a number of other hydrides and halides of element 113 are compared with the properties of the equivalent compounds of the lighter group 13 elements. In general, element 13 exhibits behavior that is consistent with its placement in group 13 of the periodic table. Some of its properties are found to be somewhat unusual however, e.g., the element is relatively electronegative, the molecules (113)H3, (113)F3, and (113)C13 are predicted to be T-shaped rather than trigonal planar, and the 6d electrons of element 113 participate to a significant extent in chemical bonding. Compounds where element 113 is present in the +5 oxidation state are considered as well but are predicted to be thermodynamically unstable. en
dc.publisher American Institute of Physics (AIP) en
dc.relation.ispartofseries Journal of Chemical Physics en
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/0021-9606/ en
dc.rights.uri https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm en
dc.source.uri http://dx.doi.org/10.1063/1.480168 en
dc.title The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds en
dc.type Journal Article en
dc.subject.marsden Fields of Research::240000 Physical Sciences en
dc.identifier.doi 10.1063/1.480168 en
pubs.issue 14 en
pubs.begin-page 6422 en
pubs.volume 111 en
dc.description.version VoR - Version of Record en
dc.rights.holder Copyright: 1999 American Institute of Physics. en
pubs.end-page 6433 en
dc.rights.accessrights http://purl.org/eprint/accessRights/OpenAccess en


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