A MATLAB-based finite-element visualization of quantum reactive scattering. I. Collinear atom-diatom reactions

Journal Article · Mon Jul 14 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4885344· OSTI ID:22308577

Warehime, Mick ^[1]

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1. Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021 (United States)

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+H{sub 2}), a heavy-light-light reaction (F+H{sub 2}), 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.

• OSTI ID: 22308577
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 2 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMICAL REACTIONS
CURRENT DENSITY
DIATOMS
FINITE ELEMENT METHOD
ONE-DIMENSIONAL CALCULATIONS
PROBABILITY
SCATTERING
WAVE FUNCTIONS