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 + 28N2 and 14N + 30N2 reactions 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. © 2008 Springer-Verlag Berlin Heidelberg.
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Rampino, S., Skouteris, D., Laganà, A., & Garcia, E. (2008). A comparison of the isotope effect for the N + N2 reaction calculated on two potential energy surfaces. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 5072 LNCS, pp. 1081–1093). https://doi.org/10.1007/978-3-540-69839-5_82
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