LARGE-SCALE QUANTUM MECHANICAL SCATTERING CALCULATIONS ON VECTOR COMPUTERS.

David W. Schwenke, Donald G. Truhlar

Research output: Chapter in Book/Report/Conference proceedingConference contribution

16 Scopus citations

Abstract

This paper discusses the use of supercomputers to set up and solve quantum mechanical scattering problems representing diatom-diatom collisons with up to 694 coupled equations. These problems are already considerably larger than the biggest calculations performed so far without supercomputers. The paper concentrates on the dynamical problem that yields the desired in elastic cross sections from the intermolecular potential and on collisions in which both partners start and remain in their ground electronic states and no rearrangement occurs. The techniques discussed in this paper are useful for electronically inelastic and reactive collisions, as well as for electron scattering.

Original languageEnglish (US)
Title of host publicationUnknown Host Publication Title
PublisherPlenum Press
Pages215-254
Number of pages40
ISBN (Print)0306420139
StatePublished - Dec 1 1985

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