Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes

Grzegorz Mazur, Marcin Makowski, Radosław Włodarczyk, Yuriko Aoki

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω- diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 21Ag state in these systems.

    Original languageEnglish
    Pages (from-to)819-825
    Number of pages7
    JournalInternational Journal of Quantum Chemistry
    Volume111
    Issue number4
    DOIs
    Publication statusPublished - Mar 15 2011

    All Science Journal Classification (ASJC) codes

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

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