Joshua D. Barr, Justin P. Bergfield, Charles A. Stafford
We develop a \pi-electron effective field theory (\pi-EFT) wherein the two-body Hamiltonian for a \pi-electron system is expressed in terms of three effective parameters: the \pi-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this \pi-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use \pi-EFT to calculate the \pi-electron contribution to the van der Waals interaction between benzene and a metallic electrode.
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http://arxiv.org/abs/1108.0021
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