A renormalized potential-following propagation algorithm for solving the coupled-channels equations

We derive a general renormalized potential-following propagation method that efficiently solves the coupled-channels equations. The step size is variable, the method is compatible with reactive boundary conditions, and the algorithm may be combined with other renormalized algorithms, such as renorma...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2014-08, Vol.141 (6), p.064102-064102
Hauptverfasser: Karman, Tijs, Janssen, Liesbeth M C, Sprenkels, Rik, Groenenboom, Gerrit C
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We derive a general renormalized potential-following propagation method that efficiently solves the coupled-channels equations. The step size is variable, the method is compatible with reactive boundary conditions, and the algorithm may be combined with other renormalized algorithms, such as renormalized Numerov. We diagonalize the coupling matrix and consider piece-wise constant and linear reference potentials. The constant reference potential algorithm is very simple to implement, yet for multichannel problems almost as accurate as the linear reference potential method. The applicability of the proposed algorithms to realistic problems is demonstrated for cold collisions of NH radicals. The renormalized approach has the advantage of producing wave functions in a straightforward way, which is illustrated for a shape resonance in NH-NH collisions. These scattering wave functions can be used to study ultracold photoassociation and near-threshold photodissociation.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4891809