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Journal of Chemical Physics / Volume 119 / Issue 2 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 119, 947 (2003); http://dx.doi.org/10.1063/1.1579671 (6 pages)

Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials

Afshin Eskandari Nasrabad and Ulrich K. Deiters

Institute of Physical Chemistry, University of Cologne, Luxemburger Str. 116, D-50939 Köln, Germany

(Received 19 March 2003; accepted 11 April 2003)

The vapor–liquid equilibria of pure krypton were calculated by Gibbs ensemble Monte Carlo simulation using two different ab initio pair potentials. One pair potential was obtained from coupled-cluster calculations, using the CCSD(T) level of theory and two successive correlation consistent basis sets, aug-cc-pVTZ and -pVQZ. The resulting pair potentials were extrapolated to obtain the basis set limit of the interaction energies. The second ab initio potential was taken from literature. It is shown that the coupled-cluster potential leads to a quantitative prediction of second virial coefficients, vapor pressures, and orthobaric densities, if Axilrod–Teller triple-dipole potentials are included in the simulations. © 2003 American Institute of Physics.

© 2003 American Institute of Physics

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KEYWORDS and PACS

Keywords

krypton, Monte Carlo methods, ab initio calculations, potential energy functions, thermodynamic properties, coupled cluster calculations, liquid-vapour transformations, phase equilibrium

PACS

  • 51.30.+i

    Thermodynamic properties, equations of state

  • 65.20.-w

    Thermal properties of liquids

  • 64.70.F-

    Liquid-vapor transitions

  • 34.20.Cf

    Interatomic potentials and forces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1579671

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    F. Tao, J. Chem. Phys. 111, 2407 (1999)JCPSA6000111000006002407000001.

    T. Korona, L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 106, 5109 (1997)JCPSA6000106000012005109000001.

    K. T. Tang and J. P. Toennies, J. Chem. Phys. 80, 3726 (1984)JCPSA6000080000008003726000001.

    R. Bukowski and K. Szalewicz, J. Chem. Phys. 114, 9518 (2001)JCPSA6000114000021009518000001.

    B. M. Axilrod and E. Teller, J. Chem. Phys. 11, 299 (1943)JCPSA6000011000006000299000001.

    J. A. Anta, E. Lomba, and M. Lombardero, Phys. Rev. E 55, 2707 (1997).


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