Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to: Trans -polyacetylene

Máté Timár, Gergely Barcza, Florian Gebhard, Libor Veis, O. Legeza

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H3C-CH3), ethene (H2CCH2), and ethyne (HCCH) as a function of the atomic distance. Based on the energy function for the σ-bond in ethane, Vσ(r), we use the Hückel model with Hubbard-Ohno interaction for the π electrons to describe the energies Vσπ(r) and Vσππ(r) for the σπ double bond in ethene and the σππ triple bond in ethyne, respectively. The fit of the force functions shows that the electron transfer matrix element and the Peierls coupling can be estimated with some precision whereas the Hubbard-Ohno parameters are insignificant at the distances under consideration. We apply the Hückel-Hubbard-Ohno model to describe the bond lengths and the energies of elementary electronic excitations of trans-polyacetylene, (CH)n, whereby we adjust the σ-bond potential for conjugated polymers.

Original languageEnglish
Pages (from-to)18835-18845
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number28
DOIs
Publication statusPublished - 2016

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Polyacetylenes
Acetylene
Ethane
polyacetylene
Quantum chemistry
ethane
Hubbard model
Electrons
Conjugated polymers
Bond length
Potential energy
Carbon
quantum chemistry
Atoms
energy
electron transfer
potential energy
methylidyne
carbon
polymers

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to : Trans -polyacetylene. / Timár, Máté; Barcza, Gergely; Gebhard, Florian; Veis, Libor; Legeza, O.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 28, 2016, p. 18835-18845.

Research output: Contribution to journalArticle

Timár, Máté ; Barcza, Gergely ; Gebhard, Florian ; Veis, Libor ; Legeza, O. / Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to : Trans -polyacetylene. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 28. pp. 18835-18845.
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