Abstract: 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 requires 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 allowc application of the boundary conditions at smaller distances. We apply this new algorithm to the model Collision-Induced Dissociation process Ne₂ + 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.

Accepted for publication: J. Chem. Phys.

Abstract:  The exact quantum theory of atomic recombination and collision-induced dissociation (CID) is presented using hyperspherical coordinates. Delves' coordinates are emphasized, methods for doing numerically exact calculations are discussed and implemented, and fully converged dissociation probabilities (J = 0) are presented for a model H + Ne₂H + Ne + Ne system. These are the first accurate CID calculations reported for any atomic system in the full three-dimensional physical space. © 2002 American Institute of Physics.

 

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