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

Literature Information

Publication Date 2016-06-13
DOI 10.1039/C6CP00726K
Impact Factor 3.676
Authors

Florian Gebhard, Libor Veis


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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