Dynamics of the N(2D) + D2 reaction from crossed-beam and quasiclassical trajectory studies

Nadia Balucani, Michele Alagia, Laura Cartechini, Piergiorgio Casavecchia, Gian Gualberto Volpi, Lisa A. Pederson, George C. Schatz

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Abstract

The dynamics of the prototypical insertion reaction N(2D) + D2 have been investigated in a combined experimental and theoretical study. Angular and velocity distributions of the ND product have been obtained in crossed molecular beam experiments with mass spectrometric detection at two collision energies (Ec = 3.8 and 5.1 kcal mol-1). The center-of-mass product angular and translational energy distributions have been derived; at both Ec's, the former is found to be nearly backward-forward symmetric, reflecting an insertion dynamics, and the latter corresponds to a fraction of total available energy released in translation of 32%, indicating that the ND product is highly internally excited. Quasiclassical trajectory (QCT) calculations were performed on an accurate potential-energy surface obtained from large-scale ab initio electronic structure computations, and the results were compared to experiment. Generally good agreement was found between the experimental results and the theoretical predictions; however, small, yet significant, discrepancies point to some inaccuracy of the QCT treatment, calling for a quantum scattering study of the title reaction.

Original languageEnglish
Pages (from-to)2414-2422
Number of pages9
JournalJournal of Physical Chemistry A
Volume105
Issue number11
DOIs
Publication statusPublished - Mar 22 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Balucani, N., Alagia, M., Cartechini, L., Casavecchia, P., Volpi, G. G., Pederson, L. A., & Schatz, G. C. (2001). Dynamics of the N(2D) + D2 reaction from crossed-beam and quasiclassical trajectory studies. Journal of Physical Chemistry A, 105(11), 2414-2422. https://doi.org/10.1021/jp0036238