Hole-burning spectroscopy and ab initio calculations for the aniline dimer

Norifumi Yamamoto, Kazuyuki Hino, Koichi Mogi, Kazuhiko Ohashi, Yoshiko Sakai, Hiroshi Sekiya

    Research output: Contribution to journalArticle

    15 Citations (Scopus)

    Abstract

    The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S1←S0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NHN hydrogen bond and a head-to-tail conformation with double NH2π hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18kcalmol-1.

    Original languageEnglish
    Pages (from-to)417-424
    Number of pages8
    JournalChemical Physics Letters
    Volume342
    Issue number3-4
    DOIs
    Publication statusPublished - Jul 13 2001

    Fingerprint

    hole burning
    aniline
    Dimers
    Conformations
    dimers
    Spectroscopy
    hydrogen bonds
    spectroscopy
    mass spectra
    Hydrogen bonds
    isomers
    ionization
    optimization
    photons
    geometry
    Isomers
    Ionization
    Photons
    Geometry

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Hole-burning spectroscopy and ab initio calculations for the aniline dimer. / Yamamoto, Norifumi; Hino, Kazuyuki; Mogi, Koichi; Ohashi, Kazuhiko; Sakai, Yoshiko; Sekiya, Hiroshi.

    In: Chemical Physics Letters, Vol. 342, No. 3-4, 13.07.2001, p. 417-424.

    Research output: Contribution to journalArticle

    Yamamoto, Norifumi ; Hino, Kazuyuki ; Mogi, Koichi ; Ohashi, Kazuhiko ; Sakai, Yoshiko ; Sekiya, Hiroshi. / Hole-burning spectroscopy and ab initio calculations for the aniline dimer. In: Chemical Physics Letters. 2001 ; Vol. 342, No. 3-4. pp. 417-424.
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    AU - Sakai, Yoshiko

    AU - Sekiya, Hiroshi

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