State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).
We extend to full dimensionality a recently developed wave packet method [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H(2) → H(2)O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom. mtc34@cam.ac.uk
Marko T
MT
Cvitaš
Stuart C
SC
Althorpe
D006859:Hydrogen / Q000737:chemistry*; D006878:Hydroxides / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
D006878:Hydroxides; D014867:Water; D006859:Hydrogen; C031356:hydroxide ion