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Issue 2, 2003
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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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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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Article information


Submitted
04 Sep 2002
Accepted
13 Nov 2002
First published
03 Dec 2002

Phys. Chem. Chem. Phys., 2003,5, 252-258
Article type
Paper

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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