A density functional investigation of the reaction mechanism of H _2O + HCNO

摘要

A theoretical investigation of the H_2O + HCNO reaction, which is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computational method to determine a set of reasonable pathways, there are seven product pathways, Pi with i = 1, 2, 7 are involved. It is shown that P_1(H_2O + NCOH), P_2(CO + NH_2 + OH), P_4(HCN + HO_2 + H), and P_6(CO + NH _2OH) are the major product channels; and P_7(HOC + H _2 + NO) is the minor product channels, whereas the other channels for P_3(HNO + HCOH) and P_5(HNO + H_2CO) are very minor, the minor product channels.