Ab initio calculations on first row transition metal hydrides TMHn+ and helides TMHe(n+1)+(TM = Sc–Cu, n = 0–2)

David J. D. Wilson; Colin J. Marsden; Ellak I. von Nagy-Felsobuki

doi:10.1039/B208640A

Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides TMHe⁽ⁿ⁺¹⁾⁺ (TM = Sc–Cu, n = 0–2)

David J. D. Wilson,^a Colin J. Marsden^b and Ellak I. von Nagy-Felsobuki*^a

* Corresponding authors

^a Discipline of Chemistry, School of Environmental and Life Sciences, University of Newcastle, Callaghan, NSW, Australia
E-mail: ellak@newcastle.edu.au
Fax: +61 2 4921 6923
Tel: +61 2 4921 5482

^b Laboratoire de Physique Quantique, IRSAMC, UMR 5626-CNRS, Université Paul Sabatier, 118, route de Narbonne, Toulouse Cedex, France

Abstract

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.

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Submitted

04 Sep 2002

Accepted

13 Nov 2002

First published

03 Dec 2002

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Phys. Chem. Chem. Phys., 2003,5, 252-258

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Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides TMHe⁽ⁿ⁺¹⁾⁺ (TM = Sc–Cu, n = 0–2)

D. J. D. Wilson, C. J. Marsden and E. I. von Nagy-Felsobuki, Phys. Chem. Chem. Phys., 2003, 5, 252

DOI: 10.1039/B208640A

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Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides TMHe⁽ⁿ⁺¹⁾⁺ (TM = Sc–Cu, n = 0–2)

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Ab initio calculations on first row transition metal hydrides TMHⁿ⁺ and helides TMHe⁽ⁿ⁺¹⁾⁺ (TM = Sc–Cu, n = 0–2)

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