H＋HCNO反应势能面的理论研究

Theoretical Study of Potential Energy Surface for the Reaction H+HCNO

在CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE水平下,对反应H+HCNO进行了研究.建立了反应势能面,揭示了该反应的反应机理,通过H迁移、N—O键或C—N键断裂等多步反应,得到4种产物,其中最主要产物为P1(HCN+OH).

A mechanistic study of the reaction H ＋ HCNO, in which the products Pi with i = 1,2,3,4 are in- volved, is carried out with CCSD（ T）/6-311G（ d,p）//B3LYP/6-311G（d,p） ＋ ZPVE to determine a set of reasonable pathways. It is shown, from the potential energy surface, that the P1 （ HCN ＋ OH） is the major product channel, with a minor contribution of both P2（CO ＋NH2） and P3（CH2O ＋N ）, whereas the P4（CH2 ＋ NO） is less favorable. The present work can provide some useful information for the experimental studies.