THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O + HCNO

Abstract

We apply a theoretical method to study the O + HCNO reaction, in which the products Pi with i = 1, 2, …, 8 are involved. It is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) + ZPVE computational method to detect a set of reasonable pathways. It shows that P5(H + NO + CO) and P8(HON + CO) are both the major product channel; in addition, there are some degrees of contributions from P1(HCO + NO) to form P5(H + NO + CO) ; P4(NH + CO2) is considered a minor product channel, and there are some degrees of contributions from P2(HNO + CO) to form P4(NH + CO2) ; whereas the other three channels, P3(NCO + OH) , P6(CNO + OH) , and P7(HCN + O2) are less favorable or even unfavorable. All these theoretical results are in harmony with the experimental facts.