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A new reaction path...
A new reaction path for the C + NO reaction: dynamics on the 4A'' potential-energy surface.
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- Abrahamsson, Erik, 1974 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Andersson, Stefan, 1973 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Markovic, Nikola, 1961 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Nyman, Gunnar, 1957 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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(creator_code:org_t)
- Royal Society of Chemistry (RSC), 2008
- 2008
- English.
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In: Physical chemistry chemical physics : PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 10:30, s. 4400-9
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Abstract
Subject headings
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- We present a new reaction path without significant barriers for the C + NO reaction, forming ground state N((4)S) and CO. Electronic structure (CASPT2) calculations have been performed for the two lowest (4)A'' states of the CNO system. The lowest of these states shows no significant barriers against reaction in the C + NO or O + CN channels. This surface has been fitted to an analytical function using a many-body expansion. Using this surface, and the previously published (2)A' and (2)A'' surfaces [Andersson et al., Phys. Chem. Chem. Phys., 2000, 2, 613; Andersson et al., Chem. Phys., 2000, 259, 99], we have performed quasiclassical trajectory (QCT) calculations, obtaining rate coefficients for the C((3)P) + NO(X(2)Pi) --> CO(X(1)Sigma(+)) + N((4)S,(2)D) and C((3)P) + NO(X(2)Pi) --> O((3)P) + CN(X(2)Sigma(+)) reactions. We have also simulated the crossed molecular beam experiments of Naulin et al. [Chem. Phys., 1991, 153, 519] The inclusion of the (4)A'' surface in the QCT calculations gives excellent agreement with experiments. This is the first time an adiabatic pathway from C((3)P) + NO(X(2)Pi) to CO(X(1)Sigma(+))+N((4)S) has been reported.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Carbon
- chemistry
- Computer Simulation
- Energy Transfer
- Models
- Chemical
- Nitric Oxide
- chemistry
- Quantum Theory
- chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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