An effective hopping model for weakly interacting p systems : Electronic structure of stacked polyaromatic hydrocarbons

• Parameters for effective hopping integrals are extracted from ab initio Hartree-Fock calculations on model systems. These effective hoppings can be used to describe the attractive part of the interaction of loosely bonded p-electron systems of various orientations, such as interchain hoppings in conjugated polymers or those between two-dimensional graphitic sheets.

Nyckelord

Conjugated systems

Intermolecular hopping

Intermolecular Huckel model (IMH)

PAHs

Polyacethylene

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