Journal of Chemical Physics, Vol.100, No.2, 1171-1178, 1994
Quantum-Mechanical Calculations of Collinear Reactive Collisions at Energies Above the Dissociation Threshold - A Discrete-Variable Representation Approach
A time-independent method which does not rely on a close-coupling approach has been developed for quantum mechanical reactive/dissociative collisions of collinear atom-diatom systems. The Schrodinger equation represented in hyperspherical coordinates is solved by means of a discrete variable representation. The results for a model H + HD system are compared with those obtained by the time-dependent wave-packet propagation calculation of Leforestier. The present method is powerful for the study of reactive collisions at energies above the dissociation threshold.
Keywords:+ BC COLLISION;EXCHANGE PROCESSES;DIATOMIC MOLECULE;SCATTERING;COMPETITION;SURFACE;MODEL;ATOM