Finite element methods for reactive scattering

Attila Askar, Ahmet S. Cakmak, Herschel A. Rabitz

Research output: Contribution to journalArticle

61 Scopus citations

Abstract

The finite element method is applied to collinear reactive scattering problems. In this way no basis set expansion of the wave function is required and a direct solution of the two-dimensional partial differential equation is achieved. It is shown how to generally formulate this approach and achieve fast and accurate results. As a test calculation the method was applied to H + H2, yielding excellent agreement with close coupling results. Since no basis sets are used in the finite element calculation, no question of basis set convergence or closed channel behavior arises. Some discussion on applications to higher dimensions is also included.

Original languageEnglish (US)
Pages (from-to)267-286
Number of pages20
JournalChemical Physics
Volume33
Issue number2
DOIs
StatePublished - Sep 15 1978

All Science Journal Classification (ASJC) codes

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

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