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Journal of Chemical Physics / Volume 122 / Issue 5 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 122, 054102 (2005); http://dx.doi.org/10.1063/1.1835956 (5 pages)

van der Waals interactions of polycyclic aromatic hydrocarbon dimers

Svetla D. Chakarova and Elsebeth Schröder

Department of Applied Physics, Chalmers University of Technology and Göteborg University, SE-412 96 Göteborg, Sweden

(Received 18 August 2004; accepted 29 October 2004; published online 14 January 2005)

Density functional theory is in principle exact and includes also long-range interactions, such as the van der Waals interactions. These are, however, part of the exchange-correlation energy functional that needs to be approximated, and are absent in the local and semilocal standard implementations. Recently a density functional which includes van der Waals interactions for planar systems has been developed [Phys. Rev. Lett. 91, 126402 (2003)], which we show can be extended to provide a treatment of planar molecules. We use this functional to calculate binding distances and energies for dimers of three of the smallest polycyclic aromatic hydrocarbons (PAHs)—naphthalene, anthracene, and pyrene.© 2005 American Institute of Physics.

© 2005 American Institute of Physics

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KEYWORDS and PACS

Keywords

organic compounds, van der Waals forces, density functional theory, binding energy, bonds (chemical)

PACS

  • 31.15.E-

    Density-functional theory

  • 34.20.Gj

    Intermolecular and atom-molecule potentials and forces

  • 33.15.Ry

    Ionization potentials, electron affinities, molecular core binding energy

  • 33.15.Fm

    Bond strengths, dissociation energies

  • 33.15.Dj

    Interatomic distances and angles

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1835956

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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