Correlation function approach to transition state resonances in collinear (He,H<inf>2</inf>⁺) collisions

Abstract

Dynamical resonances in collinear He+H2+ → HeH+ +H reaction on the McLaughlin-Thompson-Joseph-Sathyamurthy potential energy surface are identified in terms of the transition state spectrum I(E), computed by Fourier transforming the autocorrelation function C(t) for the system. Eigenenergies of quasibound states corresponding to the resonances, starting from the nonreactive regime up to the dissociation threshold are reported. The nature of some of the resonance states is investigated by calculating the eigenfunctions for the corresponding eigenenergies and also their lifetimes. The relation to the corresponding resonant periodic orbits in classical mechanics at those energies is also established. In addition we predict several resonances at higher energies not reported in earlier calculations. © 1995 American Institute of Physics.