Elongation method for calculating excited states of aromatic molecules embedded in polymers

Vladimir Pomogaev, Feng Long Gu, Anna Pomogaeva, Yuriko Aoki

    Research output: Contribution to journalArticle

    13 Citations (Scopus)

    Abstract

    Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.

    Original languageEnglish
    Pages (from-to)1328-1340
    Number of pages13
    JournalInternational Journal of Quantum Chemistry
    Volume109
    Issue number6
    DOIs
    Publication statusPublished - May 2009

    Fingerprint

    Excited states
    elongation
    Elongation
    Polymers
    Molecules
    polymers
    excitation
    Pyrans
    molecules
    tryptophan
    Polyethylene
    anthracene
    Benzene
    Tryptophan
    embedding
    polyethylenes
    Absorption spectra
    Estradiol
    Optical properties
    benzene

    All Science Journal Classification (ASJC) codes

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    Cite this

    Elongation method for calculating excited states of aromatic molecules embedded in polymers. / Pomogaev, Vladimir; Gu, Feng Long; Pomogaeva, Anna; Aoki, Yuriko.

    In: International Journal of Quantum Chemistry, Vol. 109, No. 6, 05.2009, p. 1328-1340.

    Research output: Contribution to journalArticle

    Pomogaev, Vladimir ; Gu, Feng Long ; Pomogaeva, Anna ; Aoki, Yuriko. / Elongation method for calculating excited states of aromatic molecules embedded in polymers. In: International Journal of Quantum Chemistry. 2009 ; Vol. 109, No. 6. pp. 1328-1340.
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