High-level ab initio computational study of acetylene radical cation and anion decomposition process

The complete basis set and Gaussian ab initio exploration of the radical ca tion and the radical anion potential energy surface for the acetylene-vinyl idene rearrangement was presented. Several minima and transition-state stru ctures are located on the potential energy surface. Stability of the molecu lar species on the potential energy surface was evaluated through their rel ative energies, ionization potentials, electron affinities, proton affiniti es, bond dissociation energies, and activation barriers. The possibility to generate the vinylidene radical cation, the vinylidene radical anion, and consequently, neutral vinylidene was discussed. (C) 1999 John Wiley & Sons, Inc.