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

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    Sammanfattning

    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.
    Originalspråkengelska
    TidskriftPhysical Review E : Statistical, Nonlinear, and Soft Matter Physics
    VolymE74
    Utgåva3
    Sidor (från-till)031503
    Antal sidor5
    ISSN1539-3755
    DOI
    StatusPublicerad - 2006
    MoE-publikationstypA1 Tidskriftsartikel-refererad

    Vetenskapsgrenar

    • 114 Fysik

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    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. I: Physical Review E : Statistical, Nonlinear, and Soft Matter Physics. 2006 ; Vol. E74, Nr. 3. s. 031503.
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    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.",
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    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",
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    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.

    I: Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, Vol. E74, Nr. 3, 2006, s. 031503.

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    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 -