Journal of Chemical Physics, Vol.101, No.5, 3973-3980, 1994
Ab-Initio Study of the Potential-Energy Surfaces of Doublet Valence and Rydberg States of FCO
Multireference configuration interaction calculations (MRD-CI) were carried out in order to obtain the bending and stretching potential energy curves of several low-lying electronic states of the fluoroformyl radical FCO. The study of interactions between valence and Rydberg states as well as that of the dissociative behavior is included in the investigation.