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

Bibliographical note

Funding Information:
The authors are grateful to Jingjing Zheng for helpful discussions and advice, to Timothy Minton for originally suggesting the project, and to Sridhar Lahankar for comments on the manuscript. This work was sponsored by the Air Force Office of Scientific Research (AFOSR) under MURI Grant No. FA9550-10-1-0563. The views and conclusions contained herein are those of the authors and should not be interpreted as representing the official policies or endorsements, either expressed or implied, of the AFOSR or the U.S. Government.

Publisher Copyright:
© 2016 Author(s).


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