The H + N 2O → OH + N 2 reaction dynamics on an interpolated QCISD potential energy surface. A quasiclassical trajectory study

J. F. Castillo*, F. J. Aoiz, L. Bañares, M. A. Collins

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    The dynamics of the H + N 2O ← OH + N 2 reaction on an interpolated quadratic configuration interaction with single and double excitations (QCISD) potential energy surface (PES) was discussed. It was observed that there was a strong pair-correlation between the OH and N 2 products. It was found that the trajectories associated with the direct mechanism had shorter collision time. Analysis shows that due to the direct mechanism a substantial fraction of the total energy goes into rotational excitation of the N 2 coproduct.

    Original languageEnglish
    Pages (from-to)6611-6623
    Number of pages13
    JournalJournal of Physical Chemistry A
    Volume108
    Issue number32
    DOIs
    Publication statusPublished - 12 Aug 2004

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