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  • Title: van der Waals interactions of polycyclic aromatic hydrocarbon dimers.
    Author: Chakarova SD, Schröder E.
    Journal: J Chem Phys; 2005 Feb 01; 122(5):54102. PubMed ID: 15740305.
    Abstract:
    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, 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.
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