Theoretical investigation of the potential energy surface for the N( 4S) + C 2H 3 reaction via density functional theory and ab initio molecular electronic structure theory

Abstract

The potential energy surface for the N( 4S) + C 2H 3 reaction has been theoretically investigated using various quantum chemical methods, including G3, G3B3 and CBS-APNO. Both singlet and triplet potential energy surfaces have been constructed. The reaction mechanism on the singlet surface is simple. However, the reaction mechanism on the triplet surface is more complicated. It is revealed that the formation of CH 2CN + H is the dominant channel on the triplet surface. The minimum-energy crossing point (MECP) connecting the triplet and singlet surfaces has been characterized at the B3LYP/6-311++G(3df,2p) level. The calculational results suggest the possibility of the production of CH 2CN + H on the singlet surface. The conclusions are in agreement with the experimental results.