Journal article

Theoretical study of the unimolecular dissociation HO2→H O2. II. Calculation of resonant states, dissociation rates, and O2 product state distributions

AJ Dobbyn, M Stumpf, HM Keller, R Schinke

Journal of Chemical Physics | Published : 1996

Abstract

Three-dimensional quantum mechanical calculations have been carried out, using a modification of the log-derivative version of Kohn's variational principle, to study the dissociation of HO2 into H and O2. In a previous paper, over 360 bound states were found for each parity, and these are shown to extend into the continuum, forming many resonant states. Analysis of the bound states close to the dissociation threshold have revealed that HO2 is a mainly irregular system and in this paper it is demonstrated how this irregularity persists in the continuum. At low energies above the threshold, these resonances are isolated and have widths that fluctuate strongly over more than two orders of magni..

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