A NOVEL-APPROACH TO THE DYNAMICS OF TRIATOMIC-MOLECULES - APPLICATIONTO THE PHOTODISSOCIATION OF H2O

We present a novel approach to the nuclear dynamics of a triatomic mol ecule based on the original split-operator scheme for the solution of the time-dependent Schrodinger equation for a fully three-dimensional time propagation using Jacobi coordinates. Our method allows a signifi cant reduction in the CPU time but requires a large amount of RAM memo ry, which is nevertheless available in modern workstations. As an appl ication we compute the total cross-section for the photodissociation o f water in the first absorption band. (C) 1997 Elsevier Science B.V.