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

Abstract

Two complete basis set and three hybrid density functional computational studies were applied in the exploration of the 1CO+2CO+ reaction potential energy surface. One molecular carbon monoxide–carbon monoxide cation molecular associate was elucidated as the structure with the lowest energy 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 1CO+2CO+ reaction were evaluated with ab initio and DFT methods. The computed energies and structural parameters are compared with experimental values where available. Some new energies for this reaction system were suggested.