The electronic structure of transition metal dihelide dications

Title: The electronic structure of transition metal dihelide dications
Creator: Wilson, David J. D.; von Nagy-Felsobuki, Ellak I.
Relation: Physical Chemistry Chemical Physics Vol. 8, Issue 29, p. 3399-3409
Publisher Link: http://dx.doi.org/10.1039/b606467a
Publisher: Royal Society of Chemistry
Resource Type: journal article
Date: 2006
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.
Subject: multi-reference configuration interaction (MRCI); electronic structure; transition metal dihelide dications
Identifier: http://hdl.handle.net/1959.13/33623
Identifier: uon:3251
Identifier: ISSN:1463-9076
Language: eng
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