van der Waals interactions of polycyclic aromatic hydrocarbon dimers.
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.
Chakarova
Svetla D
SD
Department of Applied Physics, Chalmers University of Technology and Göteborg University, SE-41296 Göteborg, Sweden.
Schröder
Elsebeth
E