Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

The mechanism and kinetics for HCO + HCN ⇄ HCNO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G∗∗//UHF/6-31G∗∗ and CCSD/6-31G∗∗//UHF/6-31G∗∗ levels. The forward activation barriers are about 136.45 adn 140.94 kJ mol−1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol−1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.