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Journal of Chemical Physics / Volume 111 / Issue 6 / CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION

J. Chem. Phys. 111, 2641 (1999); http://dx.doi.org/10.1063/1.479539 (6 pages)

The structure of fluid argon from high-pressure neutron diffraction and ab initio molecular dynamics simulations

Till Pfleiderer1, Isabella Waldner1, Helmut Bertagnolli1, Klaus Tödheide2, Barbara Kirchner3, Hanspeter Huber3, and Henry E. Fischer4

1Institut für Physikalische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
2Institut für Physikalische Chemie, Universität Karlsruhe, Kaiserstrasse 12, D-76131 Karlsruhe, Germany
3Institut für Physikalische Chemie, Universität Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
4Institut Laue-Langevin, Boite Postal 156, F-38042 Grenoble Cedex 9, France

(Received 1 February 1999; accepted 12 May 1999)

The structure of supercritical argon at 350 K over a broad range of density (pressures between 5 to 90 MPa) is determined experimentally by high-pressure neutron diffraction, and theoretically from quantum chemically calculated ab initio pair potentials applied in molecular dynamics simulations. The origins of small discrepancies between theory and experiment are discussed. Together with previous results at 85 K in the liquid state, the overall agreement between theory and experiment, over a wide range of state points, is found to be quite good. This is remarkable, as no empirical parameters are used for the calculations. © 1999 American Institute of Physics.

© 1999 American Institute of Physics

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KEYWORDS and PACS

Keywords

argon, neutron diffraction, liquid structure, molecular dynamics method, ab initio calculations, high-pressure effects

PACS

  • 61.25.Bi

    Liquid noble gases

  • 61.20.Ja

    Computer simulation of liquid structure

  • 62.50.-p

    High-pressure effects in solids and liquids

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.479539

PUBLICATION DATA

ISSN

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

Publisher

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

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    A. Eisenstein and N. S. Gringrich, Phys. Rev. 58, 307 (1940)JCPSA6000098000002001358000001.

    A. Eisenstein and N. S. Gringrich, Phys. Rev. 62, 261 (1942).

    D. G. Henshaw, D. G. Hust, and N. K. Pope, Phys. Rev. 92, 1229 (1953).

    D. G. Henshaw, Phys. Rev. 105, 976 (1957).

    N. S. Gringrich and C. W. Tompson, J. Chem. Phys. 36, 2398 (1962)JCPSA6000036000009002398000001.

    K. Skold, J. M. Rowe, and G. Ostrowski, Phys. Rev. A 6, 1107 (1972).

    J. L. Yarnell, M. J. Katz, R. G. Wenzel, and S. H. Koenig, Phys. Rev. A 7, 2130 (1973).

    B. E. Kirstein and C. J. Pings, J. Chem. Phys. 66, 5730 (1977)JCPSA6000066000012005730000001.

    H. Frederikze, J. B. van Tricht, A. A. van Well, R. Magli, P. Chieux, and F. Barocchi, Phys. Rev. Lett. 62, 2612 (1989).

    G. Strauß, A. Bassen, H. Zweier, H. Bertagnolli, K. Tödheide, A. K. Soper, and J. Turner, Phys. Rev. E 53, 3505 (1996).

    I. Waldner, A. Bassen, H. Bertagnolli, K. Tödheide, G. Strauss, and A. K. Soper, J. Chem. Phys. 107, 10667 (1997)JCPSA6000107000024010667000001.

    E. Ermakova, J. Solca, H. Huber, and M. Welker, J. Chem. Phys. 102, 4942 (1995)JCPSA6000102000012004942000001.

    D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993)JCPSA6000098000002001358000001.

    D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1993)JCPSA6000100000004002975000001.

    K. Hermansson, S. Knuts, and J. Lindgren, J. Chem. Phys. 95, 7486 (1991)JCPSA6000095000010007486000001.

    R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys. 97, 5898 (1992)JCPSA6000097000008005898000001.

    D. G. Henshaw, Phys. Rev. 111, 1470 (1958).


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