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Quasiclassical trajectory study of the C + NO reaction on a new potential energy surface

Simonson, M. LU ; Marković, N. ; Nordholm, S. and Persson, B. J. (1995) In Chemical Physics 200(1-2). p.141-160
Abstract

A new many-body expansion (MBE) fit of the A″ surface associated with the reaction of atomic carbon and NO is presented. Trajectory calculations, based on this surface, of the rate coefficients for the reactions C(3P) + NO(X2Π) k1 CN(X2∑+) + O(3P) and C(P) + NO(X2Π k2 CO(X1∑+) + N(2D) are compared to experimental results over a range of temperatures from room temperature to combustion temperatures (200-4500 K). Quasiclassical trajectory (QCT) calculations based both on the MBE surface presented here and two LEPS surfaces previously presented by Halvick et al. [Chem. Phys. 131 (1989) 375] are employed to... (More)

A new many-body expansion (MBE) fit of the A″ surface associated with the reaction of atomic carbon and NO is presented. Trajectory calculations, based on this surface, of the rate coefficients for the reactions C(3P) + NO(X2Π) k1 CN(X2∑+) + O(3P) and C(P) + NO(X2Π k2 CO(X1∑+) + N(2D) are compared to experimental results over a range of temperatures from room temperature to combustion temperatures (200-4500 K). Quasiclassical trajectory (QCT) calculations based both on the MBE surface presented here and two LEPS surfaces previously presented by Halvick et al. [Chem. Phys. 131 (1989) 375] are employed to mimic the crossed molecular beam (CMB) experiments. Comparisons between CMB results and the trajectory calculations indicate that the reaction proceeds via a long-lived complex, although RRKM calculations produce lifetimes about an order of magnitude shorter than the trajectory calculations.

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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics
volume
200
issue
1-2
pages
20 pages
publisher
Elsevier
external identifiers
  • scopus:21844525891
ISSN
0301-0104
DOI
10.1016/0301-0104(95)00236-H
language
English
LU publication?
no
additional info
Copyright: Copyright 2014 Elsevier B.V., All rights reserved.
id
3ccb1b3b-9886-4384-9e52-997f739a5da7
date added to LUP
2021-09-29 14:06:25
date last changed
2021-10-25 15:52:52
@article{3ccb1b3b-9886-4384-9e52-997f739a5da7,
  abstract     = {{<p>A new many-body expansion (MBE) fit of the A″ surface associated with the reaction of atomic carbon and NO is presented. Trajectory calculations, based on this surface, of the rate coefficients for the reactions C(<sup>3</sup>P) + NO(X<sup>2</sup>Π) k<sub>1</sub> CN(X<sup>2</sup>∑<sup>+</sup>) + O(<sup>3</sup>P) and C(<sup>P</sup>) + NO(X<sup>2</sup>Π k<sub>2</sub> CO(X<sup>1</sup>∑<sup>+</sup>) + N(<sup>2</sup>D) are compared to experimental results over a range of temperatures from room temperature to combustion temperatures (200-4500 K). Quasiclassical trajectory (QCT) calculations based both on the MBE surface presented here and two LEPS surfaces previously presented by Halvick et al. [Chem. Phys. 131 (1989) 375] are employed to mimic the crossed molecular beam (CMB) experiments. Comparisons between CMB results and the trajectory calculations indicate that the reaction proceeds via a long-lived complex, although RRKM calculations produce lifetimes about an order of magnitude shorter than the trajectory calculations.</p>}},
  author       = {{Simonson, M. and Marković, N. and Nordholm, S. and Persson, B. J.}},
  issn         = {{0301-0104}},
  language     = {{eng}},
  month        = {{11}},
  number       = {{1-2}},
  pages        = {{141--160}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics}},
  title        = {{Quasiclassical trajectory study of the C + NO reaction on a new potential energy surface}},
  url          = {{http://dx.doi.org/10.1016/0301-0104(95)00236-H}},
  doi          = {{10.1016/0301-0104(95)00236-H}},
  volume       = {{200}},
  year         = {{1995}},
}