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• W1998018690 abstract "Both structural properties, like density profiles, interfacial behaviour and the corresponding phase equilibria are governed by the same intermolecular forces. The prediction of ellipsometric parameters requires a profile of the optical dielectric constant across the vapour-liquid interface. This profile is provided by the Density Functional Theory (DFT). We apply the Local Density Approximation (LDA) to the DFT to a molecular system with a cut-and-shifted Lennard-Jones potential. The potential parameters were determined by modelling surface tensions and saturated liquid densities of a pure fluid. The calculated density profile is then transformed into a profile of the refractive index across the interface. Using Crook's multilayer algorithm we predict the ellipsometric parameters Ψ, Δ and the ellipticity e as a function of the angle of incidence of a laser light beam over a range of temperatures. Predicted values for argon, cyclohexane and water are compared with experimental results." @default.
• W1998018690 created "2016-06-24" @default.
• W1998018690 creator A5055617599 @default.
• W1998018690 date "1994-10-01" @default.
• W1998018690 modified "2023-10-16" @default.
• W1998018690 title "Density functional theory: Prediction of ellipsometric parameters and structural behaviour of pure fluid vapour-liquid interfaces" @default.
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• W1998018690 doi "https://doi.org/10.1002/bbpc.19940981015" @default.
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