화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.43, 15748-15757, 1995
Quantum-Mechanical Theory of Reactive Collisions via Electronic Nonadiabatic Transitions - The 3-Dimensional F(P-2(3/2), P-2(1/2))+h-2 System as a Test-Case
In this work are presented transitions probabilities which follow from a formally accurate quantum mechanical study of reactive collisions taking place via electronic nonadiabatic transitions. The approach is based on the application of negative imaginary potentials (NIPs) which decouple all asymptotes. Reactive and electronic nonadiabatic J = 0 transition probabilities were calculated for the F(P-2(3/2), P-2(1/2)) + H-2 system. Two of the main findings are (a) electrorotational resonant transitions (transitions accompanied by the smallest rotational energy conversions) are not necessarily the dominant transitions and (b) weak electronic diabatic coupling terms suffice to significantly affect the reaction process taking place on the lower adiabatic (reactive) potential energy surface.