Accurate quantum calculations on three-body collisions in recombination and collision-induced dissociation. II. The smooth variable discretization enhanced renormalized Numerov propagator

摘要

We introduce a novel solution of the coupled- channel Schrodinger equation. This new procedure dramatically improves on our previous paper on this subject. The method uses a truly adiabatic internal basis and combines a smooth variable discretization ( SVD) with an enhanced renormalized Numerov (ERN) propagator. Although the basis is truly adiabatic, this method does not require derivative coupling terms, and it involves less numerical work than previous SVD approaches. Boundary conditions are applied using Jacobi coordinates for bound states and using hyperspherical coordinates for continuum states; that allows application of the boundary conditions at smaller distances. We apply this new algorithm to the model collision- induced dissociation process Ne-2 + H --> Ne + Ne + H for zero total angular momentum. We study the convergence of the probabilities as a function of the number of channels, distance propagated, and step size in the propagation. The method is fast, reliable, and provides considerable savings over previous propagators. (C) 2003 American Institute of Physics. [References: 39]