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Computational studies of the kinetics of the C+NO and O+CN reactions

S Andersson ; Nikola Markovic (Institutionen för fysikalisk kemi) ; G Nyman
JOURNAL OF PHYSICAL CHEMISTRY A (1089-5639). Vol. 107 (2003), 28, p. 5439-5447.
[Artikel, refereegranskad vetenskaplig]

Thermal rate coefficients for the reactions C(3P) + NO(X2Π) → CN(X2Σ+) + O(3P), C(3P) + NO(X2Π) → CO(X1Σ+) + N(2D), and O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D) in the temperature range from 5 to 5000 K have been obtained using quasiclassical trajectory calculations. Results are reported for two ab initio potential energy surfaces corresponding to states of 2A‘ and 2A‘ ‘ symmetry. Good agreement between calculated and experimental rate coefficients are obtained for the C + NO reactions for all temperatures, whereas the rate coefficient for the O + CN reaction at room temperature is larger than that found experimentally. The dynamics is considerably different on the two potential energy surfaces with the 2A‘ ‘ giving rate coefficients in better agreement with experiments. The quality of the potential energy surfaces are discussed in the light of new electronic structure calculations including spin−orbit coupling.

Denna post skapades 2009-01-09.
CPL Pubid: 84827


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Institutionen för fysikalisk kemi (1900-2003)


Fysikalisk kemi

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