Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

Preprint

15 September 2005

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0509421

Abstract

The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method 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.

Keywords

DENSITY FUNCTIONAL CALCULATIONS
FUNCTIONAL FOR CALCULATING
ENERGY FUNCTIONAL
NONLOCAL DENSITY
MINIMUM ENERGY
BENZENE DIMERS
COMPLICATED
BINDING
DIMERS

All Related Versions

Version 1, 2005-09-15, ArXiv
Published version: The Journal of Chemical Physics, 124 (16), 164105.

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