Quantum Mechanical Reactive Scattering for Three-Dimensional Atom Plus Diatom Systems. I. Theory.

摘要

A method is presented for accurately solving the Schrodinger equation for the reactive collision of an atom with a diatomic molecule in three dimensions on a single Born-Oppenheimer potential energy surface. The Schrodinger equation is first expressed in body-fixed coordinates. The wavefunction is then expanded in a set of vibration-rotation functions, and the resulting coupled equations are integrated in each of the three arrangement channel regions to generate primitive solutions.