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

Author:

Timár Máté12345,Barcza Gergely12345,Gebhard Florian6789,Veis Libor1011121314,Legeza Örs12345

Affiliation:

1. Strongly Correlated Systems Lendület Research Group

2. Institute for Solid State Physics and Optics

3. MTA Wigner Research Centre for Physics

4. H-1525 Budapest

5. Hungary

6. Fachbereich Physik

7. Philipps-Universität Marburg

8. D-35032 Marburg

9. Germany

10. Department of Theoretical Chemistry

11. J. Heyrovský Institute of Physical Chemistry

12. Academy of Sciences of the Czech Republic

13. 18223 Prague 8

14. Czech Republic

Abstract

Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H3C–CH3), ethene (H2CCH2), and ethyne (HCCH) as a function of the atomic distance.

Funder

Országos Tudományos Kutatási Alapprogramok

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference62 articles.

1. F. Jensen , Introduction to Computational Chemistry, Wiley, Chichester, 1999

2. The Chemical Bond, ed. G. Frenking and S. Shaik, Wiley-VCH, Weinheim, 2014, vol. 1 and 2

3. Perturbation theory for optical excitations in the one-dimensional extended Peierls–Hubbard model

4. D. Baeriswyl , D. K.Campbell and S.Mazumdar, in Conjugated Conducting Polymers, ed. H. G. Kiess, Springer Series in Solid-State Sciences, Springer, Berlin, Heidelberg, 1992, ch. 2, vol. 102, pp. 7–134

5. W. Barford , Electronic and Optical Properties of Conjugated Polymers, Oxford Science Publications, Oxford, 2009

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