Artigo de Periódico
A variational adiabatic hyperspherical finite element R matrix methodology: general formalism and application to H + H2 reaction
Fecha
2011Registro en:
1434-6079
v. 64.
Autor
Guimarães, Marcílio N.
Prudente, Frederico Vasconcellos
Guimarães, Marcílio N.
Prudente, Frederico Vasconcellos
Institución
Resumen
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.