Permeabilities and Transmission Coefficients for Various Isotopic Reactions of the Type H + H2=H2 + H

Abstract

Permeabilities for the reaction H + H2=H2 + H and its isotopic substitutions have been obtained for a linear collision by numerically solving the Schrödinger equation. Bending corrections were applied to account for the bending motions of the activated state. Transmission coefficients were calculated from the permeabilities at various temperatures. From the results reported here it appears that the zero-point energy of the activated state for reactions in which a light atom such as hydrogen is transferred cannot be obtained from the usual normal-mode treatment using the curvature of the surface at the saddle point.