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Journal of Chemical Physics / Volume 135 / Issue 11 / LETTERS TO THE EDITOR / Notes

J. Chem. Phys. 135, 116101 (2011); http://dx.doi.org/10.1063/1.3639191 (2 pages)

Note: Second virial coefficient of the water-hydrogen complex from an explicitly correlated potential energy surface

Yohann Scribano1, Omololu Akin-Ojo2, and Alexandre Faure3

1Laboratoire Interdisciplinaire Carnot de Bourgogne - UMR 5209, CNRS - Université de Bourgogne, 9, av. Alain Savary, B.P. 47870, F-21078 Dijon Cedex, France
2International Centre for Theoretical Physics (ICTP), Strada Costiera 11, Trieste 34151, Italy
3UJF-Grenoble 1/CNRS, Institut de Planétologie et d’Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble F-38041, France

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(Received 31 May 2011; accepted 25 August 2011; published online 15 September 2011)

The second virial coefficient, B12(T), of the H2O−H2 system has been calculated ab initio over the temperature range 200–700 K. A semi-classical method was employed with two recent accurate potential energy surfaces. The agreement with experimental data is good, although experimental error bars are much larger than the theoretical uncertainties. We show that highly correlated potentials are required for an accuracy better than 30%.

© 2011 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, equations of state, hydrogen neutral molecules, potential energy surfaces, vibrational states, water

PACS

  • 31.15.aq

    Strongly correlated electron systems: generalized tight-binding method

  • 31.50.-x

    Potential energy surfaces

  • 33.20.Tp

    Vibrational analysis

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3639191

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.
    P. Valiron, M. Wernli, A. Faure, L. Wiesenfeld, C. Rist, S. Kedzuch, and J. Noga, J. Chem. Phys. 129, 134306 (2008)JCPSA6000129000013134306000001.

    J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994)JCPSA6000101000009007738000001.

    C. Yang, G. Sarma, J. ter Meulen, D. Parker, G. McBane, L. Wiesenfeld, A. Faure, Y. Scribano, and N. Feautrier, J. Chem. Phys. 133, 131103 (2010)JCPSA6000133000013131103000001.

    A. van der Avoird and D. J. Nesbitt, J. Chem. Phys. 134, 044314 (2011)JCPSA6000134000004044314000001.

    X. Wang and T. Carrington, J. Chem. Phys. 134, 044313 (2011)JCPSA6000134000004044313000001.

    G. K. Schenter, J. Chem. Phys. 117, 6573 (2002)JCPSA6000117000014006573000001.

    P. E. S. Wormer, J. Chem. Phys. 122, 184301 (2005)JCPSA6000122000018184301000001.

    O. Akin-Ojo, A. H. Harvey, and K. Szalewicz, J. Chem. Phys. 125, 014314 (2006)JCPSA6000125000001014314000001.


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