A quasiclassical trajectory study of the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction

Wei Lin, Rubén Meana-Pañeda, Zoltan Varga, Donald G. Truhlar

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We present quasiclassical trajectory simulations of the high-energy collision-induced O(3P) + N2 reaction. The simulation results show that reactive scattering may proceed on both the 3A′ and 3A″ potential energy surfaces, but the reaction on 3A″ surface overwhelmingly dominates. At total energies of collision slightly above the threshold, the NO(X2Π) 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.

Original languageEnglish (US)
Article number234314
JournalJournal of Chemical Physics
Issue number23
StatePublished - Jun 21 2016

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