Improving ab initio infrared spectra of glucose-water complexes by considering explicit intermolecular hydrogen bonds

Teppei Suzuki, Takayuki Sota

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    Using DFT with B3LYP functional and Onsager's reaction field model, optimized geometries of glucose molecules hydrogen bonding to n water molecules were obtained. When eight or nine water molecules were taken into account, the numbers of glucose-water intermolecular hydrogen bonds were roughly consistent with the results of CPMD simulations.

    Original languageEnglish
    Pages (from-to)10133-10137
    Number of pages5
    JournalJournal of Chemical Physics
    Volume119
    Issue number19
    DOIs
    Publication statusPublished - 2003 Nov 15

    Fingerprint

    glucose
    Hydrogen bonds
    infrared spectra
    hydrogen bonds
    Infrared radiation
    Glucose
    Molecules
    Water
    water
    molecules
    Discrete Fourier transforms
    Geometry
    hydrogen
    geometry
    simulation

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    Improving ab initio infrared spectra of glucose-water complexes by considering explicit intermolecular hydrogen bonds. / Suzuki, Teppei; Sota, Takayuki.

    In: Journal of Chemical Physics, Vol. 119, No. 19, 15.11.2003, p. 10133-10137.

    Research output: Contribution to journalArticle

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