https://doi.org/10.1140/epjd/e2011-20227-8
Regular Article
A variational adiabatic hyperspherical finite element R matrix methodology: general formalism and application to H + H2 reaction
1
Instituto de Física, Universidade Federal da Bahia,
40210-340
Salvador, BA, Brazil
2
Centro de Formação de Professores, Universidade Federal do
Recôncavo da Bahia, 45300-000
Amargosa, BA, Brazil
a
e-mail: prudente@ufba.br
Received: 21 April 2011
Received in final form: 25 June 2011
Published online: 4 October 2011
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.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011
