Ab Initio Molecular Orbital Study of the N(2D) + H2O Reaction

Ab initio molecular orbital calculations have been carried out for the N( 2 D) + H 2 O reaction. The reaction pathways were examined at the PMP4(full,SDTQ)/cc-pVTZ//MP2(full)/cc-pVTZ level of theory. It was calculated that the most stable intermediate product is H 2 NO( 2 B 1 ) and the main product channels are NH( 3 Σ) + OH( 2 Π), HNO( 1 A‘) + H, and NO( 2 Π) + H 2 . It was found that a nonadiabatic process significantly contributes to the NO( 2 Π) + H 2 channel. The contour plots of the potential surface were obtained at the FOCI/cc-pVTZ level in order to understand initial steps of the N( 2 D) + H 2 O reaction: the N insertion into the OH bond, the N addition to the O atom, and the H atom abstraction by N. It was predicted that the N addition is the most favorable reaction pathway among these initial steps.