Compton scattering study of water versus ice Ih: intra- and intermolecular structure

Kim Nygård, Mikko Hakala, Seppo Manninen, A Andrejczuk, M Itou, Y Sakurai, L. G. M Pettersson, Keijo Hämäläinen

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    Kuvaus

    The hydrogen-bond geometries in water and polycrystalline ice Ih are studied using synchrotron radiation-based Compton scattering data of unprecedented statistical accuracy and consistency. By combining the experimental data with model calculations utilizing density functional theory, we show that the technique provides unique and complementary information on hydrogen bonding in water. The comparison of water and ice indicates the necessity of including a local intra-intermolecular geometric correlation for water, relating the intramolecular O-H bond length to the corresponding hydrogen-bond geometry. By using the hydrogen-bond geometries obeying this correlation, we demonstrate a further constraint on the angular distortions of the hydrogen bonds in water.
    Alkuperäiskielienglanti
    LehtiPhysical Review E : Statistical, Nonlinear, and Soft Matter Physics
    VuosikertaE74
    Numero3
    Sivut031503
    Sivumäärä5
    ISSN1539-3755
    DOI - pysyväislinkit
    TilaJulkaistu - 2006
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

    Tieteenalat

    • 114 Fysiikka

    Lainaa tätä

    Nygård, Kim ; Hakala, Mikko ; Manninen, Seppo ; Andrejczuk, A ; Itou, M ; Sakurai, Y ; Pettersson, L. G. M ; Hämäläinen, Keijo. / Compton scattering study of water versus ice Ih : intra- and intermolecular structure. Julkaisussa: Physical Review E : Statistical, Nonlinear, and Soft Matter Physics. 2006 ; Vuosikerta E74, Nro 3. Sivut 031503.
    @article{4af3b6882adc45c9b78950b6b090e276,
    title = "Compton scattering study of water versus ice Ih: intra- and intermolecular structure",
    abstract = "The hydrogen-bond geometries in water and polycrystalline ice Ih are studied using synchrotron radiation-based Compton scattering data of unprecedented statistical accuracy and consistency. By combining the experimental data with model calculations utilizing density functional theory, we show that the technique provides unique and complementary information on hydrogen bonding in water. The comparison of water and ice indicates the necessity of including a local intra-intermolecular geometric correlation for water, relating the intramolecular O-H bond length to the corresponding hydrogen-bond geometry. By using the hydrogen-bond geometries obeying this correlation, we demonstrate a further constraint on the angular distortions of the hydrogen bonds in water.",
    keywords = "114 Physical sciences",
    author = "Kim Nyg{\aa}rd and Mikko Hakala and Seppo Manninen and A Andrejczuk and M Itou and Y Sakurai and Pettersson, {L. G. M} and Keijo H{\"a}m{\"a}l{\"a}inen",
    year = "2006",
    doi = "10.1103/PhysRevE.74.031503",
    language = "English",
    volume = "E74",
    pages = "031503",
    journal = "Physical Review E : Statistical, Nonlinear, and Soft Matter Physics",
    issn = "1539-3755",
    publisher = "American Physical Society",
    number = "3",

    }

    Compton scattering study of water versus ice Ih : intra- and intermolecular structure. / Nygård, Kim; Hakala, Mikko; Manninen, Seppo; Andrejczuk, A; Itou, M; Sakurai, Y; Pettersson, L. G. M; Hämäläinen, Keijo.

    julkaisussa: Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, Vuosikerta E74, Nro 3, 2006, s. 031503.

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    TY - JOUR

    T1 - Compton scattering study of water versus ice Ih

    T2 - intra- and intermolecular structure

    AU - Nygård, Kim

    AU - Hakala, Mikko

    AU - Manninen, Seppo

    AU - Andrejczuk, A

    AU - Itou, M

    AU - Sakurai, Y

    AU - Pettersson, L. G. M

    AU - Hämäläinen, Keijo

    PY - 2006

    Y1 - 2006

    N2 - The hydrogen-bond geometries in water and polycrystalline ice Ih are studied using synchrotron radiation-based Compton scattering data of unprecedented statistical accuracy and consistency. By combining the experimental data with model calculations utilizing density functional theory, we show that the technique provides unique and complementary information on hydrogen bonding in water. The comparison of water and ice indicates the necessity of including a local intra-intermolecular geometric correlation for water, relating the intramolecular O-H bond length to the corresponding hydrogen-bond geometry. By using the hydrogen-bond geometries obeying this correlation, we demonstrate a further constraint on the angular distortions of the hydrogen bonds in water.

    AB - The hydrogen-bond geometries in water and polycrystalline ice Ih are studied using synchrotron radiation-based Compton scattering data of unprecedented statistical accuracy and consistency. By combining the experimental data with model calculations utilizing density functional theory, we show that the technique provides unique and complementary information on hydrogen bonding in water. The comparison of water and ice indicates the necessity of including a local intra-intermolecular geometric correlation for water, relating the intramolecular O-H bond length to the corresponding hydrogen-bond geometry. By using the hydrogen-bond geometries obeying this correlation, we demonstrate a further constraint on the angular distortions of the hydrogen bonds in water.

    KW - 114 Physical sciences

    U2 - 10.1103/PhysRevE.74.031503

    DO - 10.1103/PhysRevE.74.031503

    M3 - Article

    VL - E74

    SP - 031503

    JO - Physical Review E : Statistical, Nonlinear, and Soft Matter Physics

    JF - Physical Review E : Statistical, Nonlinear, and Soft Matter Physics

    SN - 1539-3755

    IS - 3

    ER -