A Comparison of the Isotope Effect for the N + N2 Reaction Calculated on Two Potential Energy Surfaces

Authors:
Sergio Rampino;Dimitris Skouteris;Antonio Laganà;Ernesto Garcia
Affiliations:
Dipartimento di Chimica, Università di Perugia, Perugia, Italy 06123;Dipartimento di Chimica, Università di Perugia, Perugia, Italy 06123;Dipartimento di Chimica, Università di Perugia, Perugia, Italy 06123;Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain 01006
Venue:
ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I
Year:
2008

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Abstract

The atom-diatom time independent quantum reactive scattering program ABC implemented on the COMPCHEM section of the EGEE computing Grid has been used to compute isotope effects for the nitrogen atom - nitrogen molecule reactions. Exact J= 0 quantum scattering calculations were performed for both the 14N + 28N2and 14N + 30N2reactions on two different potential energy surfaces. Related reaction thresholds, reactive resonances and product distributions are discussed. J-shifting thermal rate coefficients are also calculated for a comparison with the experiment.