QUANTUM MECHANICS OF H+H2 REACTION - INVESTIGATION OF VIBRATIONAL ADIABATIC MODELS

The effects of reaction-path curvature and angular-momentum state on reactive H+H2 collisions are investigated for the rotating linear model: three atoms constrained to a line with the line free to rotate in three-dimensional space. Three vibrational adiabatic approximations to the quantum-mechanical scattering problem are investigated after introducing Marcus′ natural-collision coordinates. Calculations based upon the Porter and Karplus H3 surface are presented for the following reaction properties: local vibrational and translational energy, reaction probabilities, and reaction cross sections. Tunneling, the internal centrifugal effect, and the energy dependence of reaction coordinates are also considered.