An effective hopping model for weakly interacting π systems

Electronic structure of stacked polyaromatic hydrocarbons

Armand Lázár, P. Surján, Magnus Paulsson, Sven Stafström

Research output: Contribution to journalArticle

17 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

Fingerprint

Conjugated polymers
Hydrocarbons
Electronic structure
hydrocarbons
electronic structure
Electrons
polymers
electrons
interactions

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

An effective hopping model for weakly interacting π systems : Electronic structure of stacked polyaromatic hydrocarbons. / Lázár, Armand; Surján, P.; Paulsson, Magnus; Stafström, Sven.

In: International Journal of Quantum Chemistry, Vol. 84, No. 2, 05.08.2001, p. 216-225.

Research output: Contribution to journalArticle

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