Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418932 | Journal of Molecular Structure: THEOCHEM | 2007 | 9 Pages |
Abstract
The radical-molecule reaction between the imino radical (NH(3Σâ)) and C2H4 plays a very important role in atmospheric chemistry. A systematic theoretical study of the reactions of NH(3Σâ) with C2H4 has been carried out. Both the singlet and triplet potential energy surfaces (PESs) for the gas-phase reaction between NH(3Σâ) 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Benni Du, Weichao Zhang, Lailong Mu, Changjun Feng,