Abstract
Molecular dynamics calculations for spectroscopic properties of some simple liquids are compared with experiment, previous MD results, and physical approximations of analytical theories. Correlation functions obtained from MD data are used to examine models for intermolecular light scattering form liquid argon and molten KCL. MD computations based upon an inter-molecular diatomic (neon-neon) potential plus an intramolecular Morse potential have been carried out for liquids CO and N2, from which angular correlation functions øP1 (t), øP1 (t), øJ(t) and ø Tq(t) are computed The pair potentials employed for CO and N2 lead to negative pressures (~—0.5 kbar) at the experimental liquid densities. The Raman spectrum of molten KCN is reported and interpreted with the aid of MD computations using modified Tosi-Fumi potentials.
Résumé
Les calculs de dynamique moléculaire (DM) des propriétés spectroscopiques de quelques liquides simples sont comparés à l’expérience, à des résultats de DM antérieurs et aux approximations physiques des théories analytiques. Les fonctions de corrélation obtenues à partir des données de DM servent à examiner des modèles de diffusion intermoléculaire de la lumière par l’argon liquide et le KCL fondu. Les calculs de DM fondés sur un potentiel intermoléculaire diatomique (néon-neon) plus un potentiel de Morse intramoléculaire ont été conduits pour CO et N2 liquides, ce qui pérmet de calculer les fonctions de corrélation angulaire øP2 (t), øP2 (t), øJ(t) and ø Tq(t). Les potenties Employés pour CO et N2 conduisent à des pressions négatives (env. —0,5 kbar) aux densités liquides expériementales. On présente le spectre Raman de KCN fondu, qui est interprété par des calculs de DM utilisant des potentiels de Tosi-Fumi modifiés.
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© 1974 D. Reidel Publishing Company, Dordrecht, Holland
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Clarke, J.H.R., Miller, S., Woodcock, L.V. (1974). Computation and Interpretation of the Spectroscopic Properties of Liquids. In: Lascombe, J. (eds) Molecular Motions in Liquids. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-2177-7_47
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DOI: https://doi.org/10.1007/978-94-010-2177-7_47
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