Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory.
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 suggesting the usefulness of our approach. Since our density functional based method is considerably faster than other standard methods, it provides a computationally inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.
Thonhauser
T
T
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA. timo.thonhauser@rutgers.edu
Puzder
Aaron
A
Langreth
David C
DC