Hybrid approximate solution-approximate potential approach to the solution of coupled equations for atom-molecule reactive scattering
type: Item
instance of: scholarly article
title: Hybrid approximate solution-approximate potential approach to the solution of coupled equations for atom-molecule reactive scattering
zbMATH Open document ID: 0612.65086
DOI: 10.1016/0021-9991(87)90064-7
author: Felicja Mrugała
published in: Journal of Computational Physics
publication date: 1987-01-01T00:00:00Z
review text: The generalized log-derivative method is applied to the coupled equations problem for collinear atom-molecule reactions formulated in terms of natural collision coordinates. A comparison with the ''\({\mathcal R}\)-matrix propagation'' method is made. The comparison is based on numerical tests performed on the \(H+H_ 2\) reaction. Some tests were made also on the asymmetric \(F+H_ 2\) system. In consequence of these tests two hybrid versions of the RXN1D program were developed. They are demonstrated to be about two times faster than the original version.
Mathematics Subject Classification ID: 65Z05
Mathematics Subject Classification ID: 35Q99
Mathematics Subject Classification ID: 81Q05
zbMATH DE Number: 3990813
zbMATH Keywords: Schrödinger equation
zbMATH Keywords: R-matrix propagation method
zbMATH Keywords: invariant embedding
zbMATH Keywords: molecular scattering theory
zbMATH Keywords: log-derivative method
zbMATH Keywords: collinear atom- molecule reactions
zbMATH Keywords: numerical tests
MaRDI profile type: Publication
full work available at URL: 0021-9991(87)90064-7
OpenAlex ID: W1965022613
cites work: Comparison of numerical methods for solving the second-order differential equations of molecular scattering theory
cites work: The multichannel log-derivative method for scattering calculations
cites work: Log-derivative method for two-potential scattering problems
description: scientific article; zbMATH DE number 3990813