The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4

Show simple item record Seth, M. en Schwerdtfeger, P. en Dolg, M. en 2009-09-03T04:40:01Z en 2009-09-03T04:40:01Z en 1996 en
dc.identifier.citation Journal of Chemical Physics 106 (9), 3623-3632. 1996 en
dc.identifier.issn 0021-9606 en
dc.identifier.other eid=2-s2.0-0001647313 en
dc.identifier.uri en
dc.description An open access copy of this article is available and complies with the copyright holder/publisher conditions. en
dc.description.abstract One- and two-component (spin–orbit coupled) relativistic and nonrelativistic energy adjusted pseudopotentials and basis sets for the elements 111 and 112 are presented. Calculations on the positively charged monohydride of the recently discovered superheavy element 112 are reported. Electron correlation is treated at the multireference configuration interaction and coupled cluster level and fine structure effects are derived from a single-reference configuration interaction treatment. Relativistic effects decrease the (112) H+ bond distance by 0.41 Å. This bond contraction is similar to the one calculated recently for (111) H [Chem. Phys. Lett. 250, 461 (1996)]. As a result the bond distance of (112)H1 (1.52 Å) is predicted to be smaller compared to those of the hydrides of the lighter congeners HgH1 (1.59 Å), CdH1 (1.60 Å) and similar to that of ZnH1 (1.52 Å). We predict that (112)H1 is the most stable hydride in the Group 12 series due to relativistic effects. As in the case of (111)H the relativistic increase of the stretching force constant is quite large, from 1.5 to 4.3 mdyn/Å at the coupled cluster level. The trend in the dipole polarizabilities of the Group 12 elements is discussed. Relativistic and electron correlation effects are nonadditive and due to the relativistic ns contraction (n57 for 112), correlation effects out of the (n21)d core are more important at the relativistic than the nonrelativistic level. We also show evidence that element 112 behaves like a typical transition element, and as a consequence the high oxidation state 14 in element 112 might be accessible. 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 en
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dc.title The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4 en
dc.type Journal Article en
dc.subject.marsden Fields of Research::240000 Physical Sciences en
dc.identifier.doi 10.1063/1.473437 en
pubs.issue 9 en
pubs.begin-page 3623 en
pubs.volume 106 en
dc.description.version VoR - Version of Record en
dc.rights.holder Copyright: 1997 American Institute of Physics. en
pubs.end-page 3632 en
dc.rights.accessrights en

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