Quantum Calculations of Planar Reactive H+H2. II. Application

Abstract

The theoretical approach of the previous paper [J. Chem. Phys. 56, 3874 (1972)] is applied using the potential surface of Shavitt et al. [J. Chem. Phys. 48, 2700 (1968)]. Total reactive cross sections were found to be monotonically increasing functions of translational energy virtually independent of initial rotational state. Reactive angular distributions were forward and back peaked with peaks shifting with energy and product rotation. Nonreactive differential cross sections were back peaked. The rate constants agreed in order of magnitude with classical and transition state theory calculations and with experiment, but showed evidence of large amounts of tunneling. At low temperatures, they were dramatically influenced by the threshold form of the cross section assumed.