Computationally useful bridge diagram series. II. Diagrams in h -bonds

Equations for calculating accurate 4-point and 5-point bridge diagrams in terms of h-bonds have been presented and solved for various phase points of the Lennard-Jones fluid. A method of finding a self-consistent solution for the bridge function and the radial distribution function is demonstrated....

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of Chemical Physics, 116(21):9404-9412 116(21):9404-9412, 2002-06, Vol.116 (21), p.9404-9412
Hauptverfasser: Perkyns, John S., Dyer, Kippi M., Pettitt, B. Montgomery
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Equations for calculating accurate 4-point and 5-point bridge diagrams in terms of h-bonds have been presented and solved for various phase points of the Lennard-Jones fluid. A method of finding a self-consistent solution for the bridge function and the radial distribution function is demonstrated. The significance of this result over bridge diagrams expressed as f-bonds, in terms of its applicability to charged and dipolar models is discussed. Two very simple phenomenological bridge diagram forms for the bridge function for this model are examined and found to give results almost as accurate and in some cases more accurate than previous forms in the literature. This work represents the first use of directly calculated 5-point bridge diagrams in terms of h-bonds, and the many extra orders of f-bond diagrams which they include, in an integral equation result.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1473660