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

    All Science Journal Classification (ASJC) codes

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

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