Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction

Two complete basis set and three hybrid density functional computational st udies were applied in the exploration of the (CO)-C-1 + (CO+)-C-2 reaction potential energy surface. One molecular carbon monoxide-carbon monoxide cat ion molecular associate was elucidated as the structure with the lowest ene rgy on the potential energy surface. Ionization energies, bond dissociation energies, and enthalpies of formation for every di and tri-atomic molecule on the potential energy surface were estimated with the two complete basis sets and the three hybrid density functional theory methods. Six different endothermic channels for the (CO)-C-1 + (CO+)-C-2 reaction were evaluated with ab initio and DFT methods. The computed energies and structural parame ters are compared with experimental values where available. Some new energi es for this reaction system were suggested. (C) 2001 Elsevier Science B.V. All rights reserved.