WILKE

The value of coefficient depends on the composition. As the mole fraction of component A approaches 0, approaches ZJ g the diffusion coefficient of component A in the solvent B at infinite dilution. The coefficient Z g can be estimated by the Wilke and Chang (1955) method ... 

The viscosity is obtained by weighting the viscosities of each component. The recommended method is that of Bromley and Wilke (1951) ... 

Gi-op A, Wilke S and Scheffler M 1995 6-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(IOO)-steering and steric effects Phys.Rev. Lett. 75 2718... 

Tomanek D, Wilke S and Scheffler M 1997 Hydrogen-induced polymorphism of the Pd(110) surface Phys. Rev. Lett. 79 1329... 

Correlation functional due to Wilk, Vosko and Nusair Zero differential overlap... 

One approach, using a local density approximation for each part, has E - = Es -1- Evwn, where Eg is a Slater functional and Evwn is a correlation functional from Vosko, Wilk, and Nusair (1980). Both functionals in this treatment assume a homogeneous election density. The result is unsatisfactory, leading to enors of more than 50 kcal mol for simple hydrocarbons. 

Carnahan, B., Luther, H. A. and Wilkes, J. O., 1969. Applied Numerical Methods. Wiley, New York. 

The simplest approximation to the complete problem is one based only on the electron density, called a local density approximation (LDA). For high-spin systems, this is called the local spin density approximation (LSDA). LDA calculations have been widely used for band structure calculations. Their performance is less impressive for molecular calculations, where both qualitative and quantitative errors are encountered. For example, bonds tend to be too short and too strong. In recent years, LDA, LSDA, and VWN (the Vosko, Wilks, and Nusair functional) have become synonymous in the literature. 

W. E. Dunn, T. Vermeulen, C. R. Wilke, and T. T. Word, Report UCRL 10394 (1962), Univ. of California Radiation Laboratory as cited iu reference 4. 

A. G. Wilkes, "Galaxy-A New Viscose Rayon Fibre foi Nonwovens," Proceedings of the INDA-TEC 89 Conference, 1989. 

K.-Th. Wilke and J. Rohm, Krista/l Zbchtung, Vedag H. Deutch, Thun, Frankfurt am Main, 1988. 

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