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Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions.

Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Research Abstract Details 

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  • Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Abstract Text:

    tatsuya ishiyamaTatsuya Ishiyama,akihiro moritaAkihiro Morita,

    Molecular dynamics simulation for gas/liquid interfaces of aqueous hydrochloric (HCl) and hydroiodic (HI) acid solutions is performed to calculate and analyze their sum frequency generation (SFG) spectra. The present MD simulation supports the strong preference of hydronium ions at the topmost surface layer and a consequent formation of ionic double layers by the hydronium and halide ions near the interface. Accordingly, the orientational order of surface water in the double layers is reversed in the acid solutions from that in the salt (NaCl or NaI). The calculated SFG spectra of the O-H stretching region reproduce the experimental spectra of ssp and sps polarizations well. In the ssp spectra, the strong enhancement in the hydrogen-bonding region for the acid solutions is elucidated by two mechanisms, ordered orientation of water in the double layer and symmetric OH stretching of the surface hydronium ions. In the sps spectra, reversed orientation of surface water is evidenced in the spectral line shapes, which are quite different from those of the salt solutions.

    Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Publishing Authors By Initials

    t ishiyamaT Ishiyama,a moritaA Morita,

    For similar abstracts research abstracts see: abstracts research

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    Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Journal Published:

    PUBLICATION TYPE: Journal Article

    Journal: The journal of physical chemistry. A

    VOLUME: 111

    Page Numbers: 9277-85

    Journal Abbreviation:

    ISSN: 1089-5639

    DAY: 18

    MONTH: 08

    YEAR: 2007

    Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Information

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    LANGUAGE: eng

    NlmUniqueID: 9890903

    Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions. Keywords Mesh Terms:

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    Grant and Affiliation Information for Molecular dynamics analysis of interfacial structures and sum frequency generation spectra of aqueous hydrogen halide solutions.

    AFFILIATION: Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

    Country: United States

    United States Research PublicationUnited States Research Publication

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    MEDLINETA: J Phys Chem A

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