A pseudopotential study of the iron-series transition metal hydrides

Abstract

Using a modified Phillips–Kleinman pseudopotential method, the nature of binding in the iron-series transition metal hydrides is studied. While no (or limited types of) atomic correlation terms are considered, the wave functions contain all important molecular correlation effects. The spectroscopic constants derived theoretically agree well in all cases with those available experimentally. The agreement with some previous theoretical results, however, is poor.