An effective hopping model for weakly interacting p systems: Electronic structure of stacked polyaromatic hydrocarbons
2001 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 84, no 2, 216-225 p.Conference paper (Other academic)
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.
Conjugated systems, Intermolecular hopping, Intermolecular Huckel model (IMH), PAHs, Polyacethylene
IdentifiersURN: urn:nbn:se:liu:diva-47294DOI: 10.1002/qua.1324OAI: oai:DiVA.org:liu-47294DiVA: diva2:268190