Quantum integral cross-section and rate constant of the O(1D)+ H2 → OH+H reaction on a new potential energy surface

Using a Chebyshev wave packet method, initial state specified (nu(i) = 0, j(i) = 0) integral cross-section (over 0-0.9 eV) and rate constant (over 0-1500 K) are obtained for the title reaction on a new potential energy surface that has an accurate representation of the asymptotic regions. All partial wave contributions up to J = 67 were calculated explicitly within the coupled states approximation. The rate constant confirms the validity of quasi-classical trajectory results, and both are in reasonably good agreement with experiment. (C) 2004 Elsevier B.V. All rights reserved.