Potential surfaces for valence-type singlet electronic states of the HCN molecule

Abstract

The results of an extensive configuration interaction study of the singlet valence-type electronic states of HCN are presented. Potential surfaces corresponding to large amplitude variations of all three vibrational coordinates are calculated. Special attention is paid to a description of the bending and of the H-CN dissociation processes. The overall agreement with available experimental findings promises a successful interpretation of the observed spectra, which will be the topic of a subsequent paper. © 1987 Springer-Verlag.