title: A MATLAB-based finite-element visualization of quantum reactive scattering. I. Collinear atom-diatom reactions.
abstract: We restate the application of the finite element method to collinear triatomic reactive scattering dynamics with a novel treatment of the scattering boundary conditions. The method provides directly the reactive scattering wave function and, subsequently, the probability current density field. Visualizing these quantities provides additional insight into the quantum dynamics of simple chemical reactions beyond simplistic one-dimensional models. Application is made here to a symmetric reaction (H+H2), a heavy-light-light reaction (F+H2), and a heavy-light-heavy reaction (F+HCl). To accompany this article, we have written a MATLAB code which is fast, simple enough to be accessible to a wide audience, as well as generally applicable to any problem that can be mapped onto a collinear atom-diatom reaction. The code and user's manual are available for download from http://www2.chem.umd.edu/groups/alexander/FEM.
authors.affiliation: Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021, USA.
authors.forename: Mick
authors.initials: M
authors.lastname: Warehime
authors.affiliation: Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021, USA.
authors.forename: Millard H
authors.initials: MH
authors.lastname: Alexander