THE GEOMETRY OF H-C-C-N

Abstract

Author Institution: Department of Chemistry, Michigan State UniversityThe geometry of HCCN in its lowest triplet state has been studied with the restricted open shell SCF technique followed by a modest configuration interaction. The SCF results predict minima corresponding to a linear nitrene $H-C\equiv C-\quad{N}$ and a bent carbene $H_{\backslash_{C-C\equiv N}}$ with the allylic structure $H-\ddot{C}=C=\ddot{N}$ being the transition state. In contrast, the CI results predict that the allylic structure is the only minimum on the surface