Issue 2, 2003

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

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.

Article information

Article type
Paper
Submitted
04 Sep 2002
Accepted
13 Nov 2002
First published
03 Dec 2002

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

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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