Afsaneh Nazari

[ 1 ] - Products of the Self-Reaction of HCO Radicals: Theoretical Kinetics Studies

The mechanism of the self-reaction of HCO radicals is investigated by using high-level quantum-chemical methods including M05-2X, CCSD, CCSD(T) and CRCC(2,3). Next, the rate coefficients for several product channels as a function of pressure and temperature are computed by employing statistical rate theories. Four important product channels are predicted to be CO + CO + H2, HCOH + OH, cis-(HCO)...