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

Armand Lázár, Péter R. Surján, Magnus Paulsson, Sven Stafström

Research output: Contribution to journalConference article

19 Citations (Scopus)

Abstract

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 π-electron systems of various orientations, such as interchain hoppings in conjugated polymers or those between two-dimensional graphitic sheets.

Original languageEnglish
Pages (from-to)216-225
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume84
Issue number2
DOIs
Publication statusPublished - Aug 5 2001
Event3th European Conference on Computational Chemistry (EUCO-CC3) - Budapest, Hungary
Duration: Sep 4 2000Sep 8 2000

Keywords

  • Conjugated systems
  • Intermolecular Huckel model (IMH)
  • Intermolecular hopping
  • PAHs
  • Polyacethylene

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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