Semi-classical treatment of chemical reactions: extension to 3D wave packets Original Research Article

A recently developed method for approximate solution of three-atomic reactive scattering problems in hyperspherical coordinates [Chem. Phys. 209 (1996) 377] is improved by treating all three internal coordinates quantum mechanically. The wave function corresponding to these coordinates is represented by a 3D wave packet which is propagated in time simultaneously with the classical equations of motion describing the overall rotation of the system. The method has been applied to the D + H2 → HD + H reaction previously studied with related methods. The vibrationally resolved reaction cross sections obtained are in good agreement with full quantum results.