Quantum mechanical studies of collision induced dissociation: Discretization theory

Abstract

The collinear collision of an atom with a diatomic molecule A + (B,C) is formulated quantum mechanically using the close coupling approach. Neglecting rearrangement collisions but including electronically adiabatic inelastic and dissociative processes, it is shown that the resulting continuously infinite set of coupled differential equations can be reformulated as a discrete set of coupled differential equations. The technique is analogous to a procedure developed to treat gas–solid energy transfer. However, the boundary conditions involving three free particles in the final state has no analog in the gas–solid formulation of the problem. These are formulated also in terms of the discretized equations, and various simplifications and symmetries of the equations are discussed.