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A variational adiabatic hyperspherical finite element R matrix methodology: general formalism and application to H + H2 reaction

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  • Atomic and Molecular Collisions
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Abstract

The aim of this paper is to present an efficient numerical procedure for the theoretical study of bimolecular reactions. It is based on the R matrix variational formalism and the p-version of the finite element method (p-FEM) for expanding the wave function in a finite basis set, and facilitates the development of an efficient algorithm to invert matrices that significantly reduces the computational time in R matrix calculations. We also utilise the self-consistent finite element method to optimise the elements mesh and provide faster convergence of results. We apply our methodology to the study of the collinear H + H2 process and evaluate its efficiency by comparing our results with several results previously published in the literature.

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Authors and Affiliations

  1. Instituto de Física, Universidade Federal da Bahia, 40210-340, Salvador, BA, Brazil

    M. N. Guimarães & F. V. Prudente

  2. Centro de Formação de Professores, Universidade Federal do Recôncavo da Bahia, 45300-000, Amargosa, BA, Brazil

    M. N. Guimarães

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  1. M. N. Guimarães
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  2. F. V. Prudente
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Correspondence to F. V. Prudente.

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Guimarães, M.N., Prudente, F.V. A variational adiabatic hyperspherical finite element R matrix methodology: general formalism and application to H + H2 reaction. Eur. Phys. J. D 64, 287–296 (2011). https://doi.org/10.1140/epjd/e2011-20227-8

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  • DOI: https://doi.org/10.1140/epjd/e2011-20227-8

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