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Reactive collisions for NO((2)Π) + N((4)S) at temperatures relevant to the hypersonic flight regime
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 3719784
Author(s) Denis-Alpizar, Otoniel; Bemish, Raymond J.; Meuwly, Markus
Author(s) at UniBasel Meuwly, Markus
Year 2017
Title Reactive collisions for NO((2)Π) + N((4)S) at temperatures relevant to the hypersonic flight regime
Journal Physical Chemistry Chemical Physics
Volume 19
Number 3
Pages / Article-Number 2392-2401
Abstract The NO(X(2)Π) + N((4)S) reaction which occurs entirely in the triplet manifold of N2O is investigated using quasiclassical trajectories and quantum simulations. Fully-dimensional potential energy surfaces for the (3)A' and (3)A'' states are computed at the MRCI+Q level of theory and are represented using a reproducing kernel Hilbert space. The N-exchange and N2-formation channels are followed by using the multi-state adiabatic reactive molecular dynamics method. Up to 5000 K these reactions occur predominantly on the N2O (3)A'' surface. However, for higher temperatures the contributions of the (3)A' and (3)A'' states are comparable and the final state distributions are far from thermal equilibrium. From the trajectory simulations a new set of thermal rate coefficients of up to 20 000 K is determined. Comparison of the quasiclassical trajectory and quantum simulations shows that a classical description is a good approximation as determined from the final state analysis.
Publisher Royal Society of Chemistry
ISSN/ISBN 1463-9076 ; 1463-9084
edoc-URL http://edoc.unibas.ch/53175/
Full Text on edoc Available
Digital Object Identifier DOI 10.1039/c6cp07142b
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/28058419
 
   

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