Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

摘要

The interaction energy and minimum energy structure for different geometriesof the benzene dimer has been calculated using the recently developed nonlocalcorrelation energy functional for calculating dispersion interactions. Thecomparison of this straightforward and relatively quick density functionalbased method with recent calculations can elucidate how the former, quickermethod might be exploited in larger more complicated biological, organic,aromatic, and even infinite systems such as molecules physisorbed on surfaces,and van der Waals crystals.