A b i n i t i o pseudopotential study of the first row transition metal monoxides and iron monohydride

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.