Thermal rate coefficients for the N + N2 reaction: quasiclassical, semiclassical and quantum calculations

Authors:
Noelia Faginas Lago;Antonio Laganà;Ernesto Garcia;X. Gimenez
Affiliations:
Dipartimento di Chimica, Universitá di Perugia, Perugia, Italy;Dipartimento di Chimica, Universitá di Perugia, Perugia, Italy;Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain;Departamento de Quimica Fisica, Universidad de Barcelona, Barcelona, Spain
Venue:
ICCSA'05 Proceedings of the 2005 international conference on Computational Science and its Applications - Volume Part I
Year:
2005

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Abstract

The thermal rate constants for the N +N2 gas-phase reaction have been calculated using the quasiclassical semiclassical and reduced dimensionality quantum methods. The improvement of semiclassical over quasiclassical calculations (with respect to quantum ones) is significant.