Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF

Abstract

Results of large-scale configuration interaction calculations of the bending and N-F stretching potential curves for the low-lying doublet electronic states of HNF are presented. Special attention is paid to the investigation on valence and Rydberg character of the electronic states as well as the dissociation of HNF into NH and F atom. © 1997 Elsevier Science B.V.