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  • 1
    Electronic Resource
    Electronic Resource
    Correlation functions for diatomic symmetric molecules from the RISM equation (1981)
    Springer
    Journal of statistical physics 24 (1981), S. 607-616 
    Details
    ISSN: 1572-9613
    Keywords: RISM equation ; diatomic ; correlation functions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Using the solution of the RISM equation for diatomic symmetric molecules outlined in a previous paper, the site-site radial distribution function (RDF) is calculated and compared with the Monte Carlo results and the numerical RDF of Lowden and Chandler. The RDF calculated here and the numerical RDF of Lowden and Chandler agree well at intermediate and high densities. At low density, however, both have systematic errors. The agreement between the RDF calculated here and the Monte Carlo results suggests that a simplified formulation of the RISM solution may serve well as a reference system in a perturbation theory for diatomic fluids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01011378
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Microscopic derivation of fluctuation formulas for calculating dielectric constants by simulation (1987)
    Springer
    Journal of statistical physics 46 (1987), S. 179-190 
    Details
    ISSN: 1572-9613
    Keywords: Dipoles ; boundary conditions ; electrostatics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A microscopic derivation using the average Maxwell electric field is given for fluctuation formulas for the dielectric constant of a simulation sample for both periodic and reaction field boundary conditions. The reaction field case is for a spherical cavity reaction field. The derivations put both boundary conditions on an equal footing of microscopic theory and the only nonrigorous part of the derivation is the assumption that the region used to average the electric field is large enough. The fluctuation formula for reaction field boundary conditions is rather different from that used heretofore. The method is applied to a subregion of an isolated spherical system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01010339
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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