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An effective hopping model for weakly interacting p systems: Electronic structure of stacked polyaromatic hydrocarbons
Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary.
Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary.
Stafström, S., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary.
2001 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 84, no 2, 216-225 p.Conference paper, Published paper (Other academic)
Abstract [en]

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.

Place, publisher, year, edition, pages
2001. Vol. 84, no 2, 216-225 p.
Keyword [en]
Conjugated systems, Intermolecular hopping, Intermolecular Huckel model (IMH), PAHs, Polyacethylene
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-47294DOI: 10.1002/qua.1324OAI: oai:DiVA.org:liu-47294DiVA: diva2:268190
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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