Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Abstract

We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.

arXiv commentsubmitted to J. Chem. Phys

References in corpus (3)

• Van der Waals Density Functional for General Geometries
• Van der Waals Density Functional for Layered Structures
• Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

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