Variational reactive scattering calculations: computational optimization strategies

David W. Schwenke, Steven L. Mielke, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

Abstract

We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering.

Original languageEnglish (US)
Pages (from-to)241-269
Number of pages29
JournalTheoretica Chimica Acta
Volume79
Issue number3-4
DOIs
StatePublished - May 1 1991

Keywords

  • Chemical reactions
  • Finite difference boundary value method
  • Memory management
  • Outgoing wave variational principle
  • Quantum dynamics

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