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. |
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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 |
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dc.subject.marsden |
Fields of Research::240000 Physical Sciences |
en |
dc.identifier.doi |
10.1063/1.480168 |
en |
pubs.issue |
14 |
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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. |
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pubs.end-page |
6433 |
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dc.rights.accessrights |
http://purl.org/eprint/accessRights/OpenAccess |
en |