Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33288

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Title
Ab initio structures and stabilities of doubly charged diatomic metal helides for the first row transition metals
Author/Creator
Wilson, David J. D.;  Marsden, Colin J.;  von Nagy-Felsobuki, Ellak I.
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Science
Description
The electronic structure and molecular properties of doubly charged transition metal helides, HeX²⁺ (where X = Sc−Cu), have been investigated using the all-electron ROHF−UCCSD(T) method. Basis sets have been developed for the first row transition metals to elucidate trends in bonding, dissociation energies, and vibrational frequencies. The ground state for all the doubly charged helides exhibited a 3dⁿ configuration. In addition, states with configurations that have holes in the metal 3dσ orbital exhibited greater binding energies. Relativistic effects have also been investigated using the Cowan-Griffin ansatz. Anharmonic vibrational frequencies have been determined variationally.
Relation
Journal of Physical Chemistry A Vol. 106, Issue 32, p. 7348-7354
Publisher Link
http://dx.doi.org/10.1021/jp0203503
Date
2002
Publisher
American Chemical Society
Keyword(s)
ab initio structures;  diatomic metal helides;  first row transition metals;  Cowan-Griffin ansatz;  ROHF−UCCSD(T) method
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/33288
Identifier
ISSN:1089-5639
Reviewed
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Subject
"Journal of Physical Chemistry A"
 
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