Theoretical study on the mechanism of OH + HCNO reaction

摘要

A detailed mechanistic study of the OH + HCNO reaction, in which the products P i with i=1, 2, . . . ,7 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computatio-nal method to determine a set of reasonable pathways. It is shown that P 6 (CO + H2NO) and P 3 (HNO +HCO) are the major product channels with a minor contribution from P 5 (NO + H2CO), whereas the other channels for P 1 (H2O + NCO), P 2 (NH2 + CO2), P 4 (HCN + HO2) and P 7(CO + H2 + NO) are less favorable. All these theoretical results are in harmony with experimental facts.