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A theoretical investigation of the two lowest potential energy surfaces for the reaction C(3P)+NO (2Π)

Joakim Persson, B. ; Roos, Björn O. LU and Simonson, Margaret LU (1995) In Chemical Physics Letters 234(4-6). p.382-389
Abstract

The two lowest potential energy surfaces for C(3P)+NO(2Π) have been investigated. The stationary points were first located using CASSCF gradient calculations and the geometries reoptimized using complete active space second-order perturbation theory. Zero-point corrections have been included in the energetics. In addition to the three linear conformations CNO, NCO and CON, a previously unreported triangular conformation has been found. We found no barrier to carbon attack to the oxygen end of NO, leading to CON. This channel would lead to direct production of N+CO but is expected to be entropically disfavoured. No barrier to CNO formation has been found, in accord with experimental predictions. Experimentalists... (More)

The two lowest potential energy surfaces for C(3P)+NO(2Π) have been investigated. The stationary points were first located using CASSCF gradient calculations and the geometries reoptimized using complete active space second-order perturbation theory. Zero-point corrections have been included in the energetics. In addition to the three linear conformations CNO, NCO and CON, a previously unreported triangular conformation has been found. We found no barrier to carbon attack to the oxygen end of NO, leading to CON. This channel would lead to direct production of N+CO but is expected to be entropically disfavoured. No barrier to CNO formation has been found, in accord with experimental predictions. Experimentalists found no evidence of CO production and concluded that CN+O are the main products, but our investigation gives no reason to exclude formation of N+CO. It is suggested that the discrepancy may be due to the fact that no monitoring of CO production was performed.

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publication status
published
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in
Chemical Physics Letters
volume
234
issue
4-6
pages
8 pages
publisher
Elsevier
external identifiers
  • scopus:0000305731
ISSN
0009-2614
DOI
10.1016/0009-2614(94)01501-L
language
English
LU publication?
yes
additional info
Funding Information: The authors thank Professor Sture Nordholm for valuable discussions. The research reported in this ar- ticle has been supported by a grant from the Swedish Natural Science Research Council (NFR) and by IBM Copyright: Copyright 2015 Elsevier B.V., All rights reserved.
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@article{f5962c4c-a0eb-49e5-babb-aff69945ce28,
  abstract     = {{<p>The two lowest potential energy surfaces for C(<sup>3</sup>P)+NO(<sup>2</sup>Π) have been investigated. The stationary points were first located using CASSCF gradient calculations and the geometries reoptimized using complete active space second-order perturbation theory. Zero-point corrections have been included in the energetics. In addition to the three linear conformations CNO, NCO and CON, a previously unreported triangular conformation has been found. We found no barrier to carbon attack to the oxygen end of NO, leading to CON. This channel would lead to direct production of N+CO but is expected to be entropically disfavoured. No barrier to CNO formation has been found, in accord with experimental predictions. Experimentalists found no evidence of CO production and concluded that CN+O are the main products, but our investigation gives no reason to exclude formation of N+CO. It is suggested that the discrepancy may be due to the fact that no monitoring of CO production was performed.</p>}},
  author       = {{Joakim Persson, B. and Roos, Björn O. and Simonson, Margaret}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  month        = {{03}},
  number       = {{4-6}},
  pages        = {{382--389}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{A theoretical investigation of the two lowest potential energy surfaces for the reaction C(<sup>3</sup>P)+NO (<sup>2</sup>Π)}},
  url          = {{http://dx.doi.org/10.1016/0009-2614(94)01501-L}},
  doi          = {{10.1016/0009-2614(94)01501-L}},
  volume       = {{234}},
  year         = {{1995}},
}