Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

Details Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

2005-09-15

arxiv.org/abs/cond-mat/0509426v1

J. Chem. Phys. 124, 164106 (2006).

Physics

Condensed Matter

Materials Science

submitted to J. Chem. Phys

Scientific paper

10.1063/1.2189230

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.

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