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

doi:10.1063/1.4954042

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

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 language	English (US)
Article number	234314
Journal	Journal of Chemical Physics
Volume	144
Issue number	23
DOIs	https://doi.org/10.1063/1.4954042
State	Published - 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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10.1063/1.4954042

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

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.",

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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: {\textcopyright} 2016 Author(s).",

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AU - Meana-Pañeda, Rubén

AU - Varga, Zoltan

AU - Truhlar, Donald G.

N1 - 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).

PY - 2016/6/21

Y1 - 2016/6/21

N2 - 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.

AB - 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.

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

Abstract

Bibliographical note

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Electronic structure data for ³A' and A" N₂O

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

Abstract

Bibliographical note

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Datasets

Electronic structure data for ³A' and A" N₂O

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