Numerical Solution of the Born-Green Equation for the Pair Potential

To derive the pair potential from observed structural data the Born-Green equation has been numerically solved by a linearized simultaneous equation method without any initial function. Liquid Cs has a long-range oscillatory potential, whereas liquid Ar has a Lennard-Jones type potential. Problems such as truncating the infinite integral at a finite upper value in computing the pair potential have been discussed by means of numerical analysis. Zur zahlenmasigen Berechnung des Paarpotentials aus gemessenen strukturellen Daten wird die Born-Greensche Gleichung unter Verwendung einer linearisierten algebraischen Gleichung ohne Anfangswertfunktion gelost. Flussiges Cs hat ein oszillierendes Potential groser Reichweite, flussiges Ar dagegen ein Potential vom Lennard-Jones-Typ. Das Problem, das der unendliche Integrationsbereich bei der Berechnung des Paarpotentials bei einem bestimmten oberen Wert abgeschnitten werden mus, wird mit Hilfe numerischer Analyse eingehend diskutiert.

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