A b i n i t i o pseudopotential study of the first row transition metal monoxides and iron monohydride
- 15 February 1987
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 86 (4) , 2123-2131
- https://doi.org/10.1063/1.452110
Abstract
Spectroscopic constants for the ground states of the first row transition metal monoxides and iron monohydride have been determined from SCF and CI(SD) calculations using energy-adjusted ab initio pseudopotentials representing the Ne-like X(Z−10)+ cores of the transition metals. For iron monoxide and iron monohydride excited states have also been investigated and electron affinities have been determined.Keywords
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