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

Lazar, A.Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary (författare)

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.

Surjan, P.R. (författare)
Paulsson, M.Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary (författare)
Stafstrom, S.Stafström, S., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary (författare)
Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, HungaryDepartment of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary (creator_code:org_t)

Ingår i:International Journal of Quantum Chemistry: Wiley84:2, s. 216-2250020-76081097-461X

Av författaren/redakt...: Lazar, A.; Surjan, P.R.; Paulsson, M.; Stafstrom, S.

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