Journal of Physical Chemistry, Vol.98, No.49, 12822-12823, 1994
Exchange Processes via Electronic Nonadiabatic Transitions - An Accurate 3-Dimensional Quantum-Mechanical Study of the F(P-2(1/2),P-2(3/2))+h-2 Reactive Systems
This Letter presents the first study yielding formally accurate three-dimensional quantum mechanical reactive probabilities for a reactive (exchange) process taking place via an electronic nonadiabatic transition. It uses a method based on the application of negative imaginary potentials (NIPs) that decouple all the asymptotes. Reactive and electronic nonadiabatic J = 0 transition probabilities were calculated for the F(P-2(1/2), P-2(3/2)) + H-2 system.
Keywords:ARRANGEMENT DECOUPLING POTENTIALS;VARIATIONAL PRINCIPLE;SCATTERING PROBLEM;COLLISIONS;CONVERSION;SURFACES;F+H2