An improved long range potential for O(1D)+H2
- 15 June 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (12), 7653-7661
- https://doi.org/10.1063/1.454279
Abstract
Several dynamics studies have indicated that the product isotopic distributions and vibrational energy distributions in the reaction O(1D)+H2(HD) are very sensitive to the long range interaction of the reactants. In this paper we report an improved calculation of the reactant region of the potential energy surface. In agreement with previous work we find no barrier to edge-on insertion (1A′ ground state water surface), but find a smaller (<0.2 kcal/mol) barrier to collinear addition (1Σ+ surface) than in previous work. The long range potential obtained in the present work most closely resembles the SL3 surface.Keywords
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