title: A quasiclassical trajectory study of the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction.
abstract: We present quasiclassical trajectory simulations of the high-energy collision-induced O((3)P) + N2 reaction. The simulation results show that reactive scattering may proceed on both the (3)A' and (3)A″ potential energy surfaces, but the reaction on (3)A″ surface overwhelmingly dominates. At total energies of collision slightly above the threshold, the NO(X(2)Π) product is found to be scattered primarily in the forward direction, and at higher collision energies, the fraction of NO products that scatter in the backward direction increases. Two-dimensional joint distributions of the center-of-mass differential cross section and translational energy have been examined to unravel the details of the scattering as functions of collision energy.
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
authors.forename: Wei
authors.initials: W
authors.lastname: Lin
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
authors.forename: Rubén
authors.initials: R
authors.lastname: Meana-Pañeda
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
authors.forename: Zoltan
authors.initials: Z
authors.lastname: Varga
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar