skip to main content

SciTech ConnectSciTech Connect

Title: A finite-element visualization of quantum reactive scattering. II. Nonadiabaticity on coupled potential energy surfaces

This is the second in a series of papers detailing a MATLAB based implementation of the finite element method applied to collinear triatomic reactions. Here, we extend our previous work to reactions on coupled potential energy surfaces. The divergence of the probability current density field associated with the two electronically adiabatic states allows us to visualize in a novel way where and how nonadiabaticity occurs. A two-dimensional investigation gives additional insight into nonadiabaticity beyond standard one-dimensional models. We study the F({sup 2}P) + HCl and F({sup 2}P) + H{sub 2} reactions as model applications. Our publicly available code (http://www2.chem.umd.edu/groups/alexander/FEM) is general and easy to use.
Authors:
 [1] ; ;  [2]
  1. Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021 (United States)
  2. Department of Chemistry and Biochemistry and Institute of Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021 (United States)
Publication Date:
OSTI Identifier:
22415998
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CURRENT DENSITY; FINITE ELEMENT METHOD; FLUORINE; HYDROCHLORIC ACID; HYDROGEN; IMPLEMENTATION; M CODES; ONE-DIMENSIONAL CALCULATIONS; POTENTIAL ENERGY; PROBABILITY; SCATTERING; STANDARDS; SURFACES; TWO-DIMENSIONAL CALCULATIONS