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 language | English |
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Pages (from-to) | 6611-6623 |
Number of pages | 13 |
Journal | Journal of Physical Chemistry A |
Volume | 108 |
Issue number | 32 |
DOIs | |
Publication status | Published - 12 Aug 2004 |