A time-dependent quantum dynamics calculation is reported for the O(1D) + H2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH2, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction. The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry