Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33623

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Title
The electronic structure of transition metal dihelide dications
Author/Creator
Wilson, David J. D.;  von Nagy-Felsobuki, Ellak I.
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Science
Description
Multi-reference configuration interaction (MRCI) calculations have been employed to characterize the low-lying states of first-row transition metal dihelide dications, He₂TM²⁺ (TM = Sc–Cu). The most important state-ordering principles were determined to be the occupation of the 4s orbital and orientation of the occupied 3d orbital. The ground states of all species are predicted to be of D∞h symmetry arising from a 3dn⁺¹ electronic configuration. For excited states with singly occupied 4s or doubly occupied 3dσ orbitals, bending to C₂v symmetry typically lowers the energy and shortens the He–TM bond length. Coupled cluster singles and doubles with a perturbative treatment of triple excitations (CCSD(T)) results for ground state spectroscopic properties are in agreement with the MRCI predicted trends.
Relation
Physical Chemistry Chemical Physics Vol. 8, Issue 29, p. 3399-3409
Publisher Link
http://dx.doi.org/10.1039/b606467a
Date
2006
Publisher
Royal Society of Chemistry
Keyword(s)
multi-reference configuration interaction (MRCI);  electronic structure;  transition metal dihelide dications
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33623
Identifier
ISSN:1463-9076
Reviewed
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Subject
"Physical Chemistry Chemical Physics"
 
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