Quantum Mechanical Reactive Scattering Theory for Simple Chemical Reactions: Recent Developments in Methodology and Applications.

摘要

It has recently been discovered that the S-matrix version of the Kohn variational principle is free of the ''Kohn anomalies'' that have plagued other versions and prevented its general use. This has made a major contribution to heavy particle reactive (and also to electron-atom/molecule) scattering which involve non-local (i.e., exchange) interactions that prevent solution of the coupled channel equations by propagation methods. This paper reviews the methodology briefly and presents a sample of integral and differential cross sections that have been obtained for the H + H(sub 2) (yields) H(sub 2) +H and D + H(sub 2) (yields) HD + H reactions in the high energy region (up to 1.2 eV translational energy) relevant to resonance structures reported in recent experiments. 35 refs., 11 figs.