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

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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
Article number234314
JournalJournal of Chemical Physics
Volume144
Issue number23
DOIs
Publication statusPublished - Jun 21 2016

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Trajectories
trajectories
Scattering
Potential energy surfaces
collisions
energy
products
scattering
center of mass
simulation
potential energy
Direction compound
thresholds
cross sections

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A quasiclassical trajectory study of the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction. / Lin, Wei; Meana-Pañeda, Rubén; Varga, Z.; Truhlar, Donald G.

In: Journal of Chemical Physics, Vol. 144, No. 23, 234314, 21.06.2016.

Research output: Contribution to journalArticle

Lin, Wei ; Meana-Pañeda, Rubén ; Varga, Z. ; Truhlar, Donald G. / A quasiclassical trajectory study of the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction. In: Journal of Chemical Physics. 2016 ; Vol. 144, No. 23.
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