Semiempirical Energy Surface for H3

Abstract

A semiempirical potential‐energy surface has been generated from the London equation by evaluating the Coulomb and exchange integrals using a method which takes into account the effective orbital overlap as a function of internuclear distance. A single adjustable parameter is used to fit the calculated activation energy to the observed value. The surface is symmetrical and very flat over the saddle‐point region, which leads to much lower values for the probability of H‐atom tunneling through the barrier.