American Journal of Quantum Chemistry and Molecular Spectroscopy

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The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study

Received: 28 March 2023    Accepted: 12 April 2023    Published: 27 April 2023
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Abstract

Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.

DOI 10.11648/j.ajqcms.20230701.13
Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 7, Issue 1, June 2023)
Page(s) 16-19
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

First Principles, Polyacetylene, Electronic Structure, Polarizability, Second Hyperpolarizability

References
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  • APA Style

    Ying Ye, Qingxu Li. (2023). The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. American Journal of Quantum Chemistry and Molecular Spectroscopy, 7(1), 16-19. https://doi.org/10.11648/j.ajqcms.20230701.13

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    ACS Style

    Ying Ye; Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am. J. Quantum Chem. Mol. Spectrosc. 2023, 7(1), 16-19. doi: 10.11648/j.ajqcms.20230701.13

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    AMA Style

    Ying Ye, Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am J Quantum Chem Mol Spectrosc. 2023;7(1):16-19. doi: 10.11648/j.ajqcms.20230701.13

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  • @article{10.11648/j.ajqcms.20230701.13,
      author = {Ying Ye and Qingxu Li},
      title = {The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study},
      journal = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
      volume = {7},
      number = {1},
      pages = {16-19},
      doi = {10.11648/j.ajqcms.20230701.13},
      url = {https://doi.org/10.11648/j.ajqcms.20230701.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20230701.13},
      abstract = {Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.},
     year = {2023}
    }
    

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    T1  - The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study
    AU  - Ying Ye
    AU  - Qingxu Li
    Y1  - 2023/04/27
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    N1  - https://doi.org/10.11648/j.ajqcms.20230701.13
    DO  - 10.11648/j.ajqcms.20230701.13
    T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
    JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
    JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
    SP  - 16
    EP  - 19
    PB  - Science Publishing Group
    SN  - 2994-7308
    UR  - https://doi.org/10.11648/j.ajqcms.20230701.13
    AB  - Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.
    VL  - 7
    IS  - 1
    ER  - 

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Author Information
  • School of Science, Chongqing University of Posts and Telecommunications, Chongqing, China

  • School of Science, Chongqing University of Posts and Telecommunications, Chongqing, China

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