A DVR based time-dependent wave packet treatment for reactive scattering

Omar Sharafeddin, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

Original languageEnglish (US)
Pages (from-to)190-196
Number of pages7
JournalChemical Physics Letters
Volume204
Issue number1-2
DOIs
StatePublished - Mar 12 1993

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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