van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers

Details van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers

2004-06-23

arxiv.org/abs/cond-mat/0406549v1

Physics

Condensed Matter

Soft Condensed Matter

7 pages, 2 figures (3 figure files) submitted to Materials Science and Engineering C

Scientific paper

Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions. We show how to modify a recent density functional that includes van der Waals interactions in planar systems [Phys. Rev. Lett. 91, 126402 (2003)] to also give an approximate interaction description of planar molecules. As a test case we use this modified functional to calculate the binding distance and energy for benzene dimers, with the perspective of treating also larger, flat molecules, such as the polycyclic aromatic hydrocarbons (PAH).

Affiliated with

Also associated with

No associations

Rating

van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and van der Waals interactions of the benzene dimer: towards treatment of polycyclic aromatic hydrocarbon dimers will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-247357