Reaction of NH(3Σ−) radical with C2H4: A theoretical study

The radical-molecule reaction between the imino radical (NH(3Σ−)) and C2H4 plays a very important role in atmospheric chemistry. A systematic theoretical study of the reactions of NH(3Σ−) with C2H4 has been carried out. Both the singlet and triplet potential energy surfaces (PESs) for the gas-phase reaction between NH(3Σ−) and C2H4 have been investigated by means of G3B3 and G2M (CC, MP2) levels of theory using the B3LYP/6-31G(d) and B3LYP/6-311++G(3df,2p) geometries, respectively. The minimum energy crossing point (MECP) between the triplet and singlet potential energy surfaces is found with the B3LYP/6-311++G(3df,2p) level. It is revealed that the products of H + CH2CHNH(II) and CH4 + HNC are dominant on the triplet and singlet potential energy surfaces, respectively.