Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides ⁽ⁿ⁺¹⁾⁺ (TM = Sc-Cu, n=0-2) | NOVA. The University of Newcastle's Digital Repository

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/29148

Title: Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides ⁽ⁿ⁺¹⁾⁺ (TM = Sc-Cu, n=0-2)
Author/Creator: Wilson, David J. D.; Marsden, Colin J.; von Nagy-Felsobuki, Ellak I.
Description: Ab initio metods have been employed to investigate first row transition metal hydrides and helides of form: TMHⁿ⁺(where n=0–2) and TMHeⁿ⁺(where n=1–3), respectively. Multi-configurational SCF and IC-MRCI methods have been used, along with all-electron ROHF-UCCSD(T) methods, in order to compare trends in the bonding of these series. Equilibrium geometries, dissociation energies and vibrational frequencies have been determined for the low-lying electronic states. A comparison with the diatomic first row transition metal hydrides illustrates the limit of isoelectronic approaches and so further highlights the unique binding properties of helium.
Relation: Physical Chemistry Chemical Physics Vol. 5, p. 252-258
Publisher Link: http://dx.doi.org/10.1039/b208640a
Date: 2003
Publisher: Royal Society of Chemistry
Keyword(s): ab initio; first row transition metal hydrides; helides of form; TMHⁿ⁺; TMHeⁿ⁺
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/29148
Identifier: ISSN:1463-9076

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