Isotope quantum effects in the electron momentum density of water

Kim Nygård, Mikko Hakala, Tuomas Pylkkänen, Seppo Manninen, T Buslaps, M Itou, A Andrejczuk, Y Sakurai, M Odelius, Keijo Hämäläinen

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    Sammanfattning

    The isotope quantum effects in the ground-state electron momentum density of water are studied at temperatures ranging from 5 to 90 degrees C by combining Compton scattering experiments utilizing synchrotron radiation and computational analysis within density functional theory. We observe clear differences in the momentum density between normal and heavy water at room temperature, which are interpreted as predominantly reflecting intramolecular structural differences. The changes in the momentum density upon increasing the temperature are found to be larger for heavy than for normal water, which is attributed primarily to temperature-induced intramolecular structural effects. Both model computations and an ab initio approach qualitatively reproduce the changes in the momentum density as a function of temperature. (c) 2007 American Institute of Physics.
    Originalspråkengelska
    TidskriftJournal of Chemical Physics
    Volym126
    Utgåva15
    Sidor (från-till)154508
    Antal sidor7
    ISSN0021-9606
    DOI
    StatusPublicerad - 2007
    MoE-publikationstypA1 Tidskriftsartikel-refererad

    Vetenskapsgrenar

    • 114 Fysik

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    Nygård, Kim ; Hakala, Mikko ; Pylkkänen, Tuomas ; Manninen, Seppo ; Buslaps, T ; Itou, M ; Andrejczuk, A ; Sakurai, Y ; Odelius, M ; Hämäläinen, Keijo. / Isotope quantum effects in the electron momentum density of water. I: Journal of Chemical Physics. 2007 ; Vol. 126, Nr. 15. s. 154508 .
    @article{f559b4ac1f9a4803b2c8d16ab6b9d381,
    title = "Isotope quantum effects in the electron momentum density of water",
    abstract = "The isotope quantum effects in the ground-state electron momentum density of water are studied at temperatures ranging from 5 to 90 degrees C by combining Compton scattering experiments utilizing synchrotron radiation and computational analysis within density functional theory. We observe clear differences in the momentum density between normal and heavy water at room temperature, which are interpreted as predominantly reflecting intramolecular structural differences. The changes in the momentum density upon increasing the temperature are found to be larger for heavy than for normal water, which is attributed primarily to temperature-induced intramolecular structural effects. Both model computations and an ab initio approach qualitatively reproduce the changes in the momentum density as a function of temperature. (c) 2007 American Institute of Physics.",
    keywords = "114 Physical sciences",
    author = "Kim Nyg{\aa}rd and Mikko Hakala and Tuomas Pylkk{\"a}nen and Seppo Manninen and T Buslaps and M Itou and A Andrejczuk and Y Sakurai and M Odelius and Keijo H{\"a}m{\"a}l{\"a}inen",
    year = "2007",
    doi = "10.1063/1.2723093",
    language = "English",
    volume = "126",
    pages = "154508",
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    Nygård, K, Hakala, M, Pylkkänen, T, Manninen, S, Buslaps, T, Itou, M, Andrejczuk, A, Sakurai, Y, Odelius, M & Hämäläinen, K 2007, 'Isotope quantum effects in the electron momentum density of water' Journal of Chemical Physics, vol. 126, nr. 15, s. 154508 . https://doi.org/10.1063/1.2723093

    Isotope quantum effects in the electron momentum density of water. / Nygård, Kim; Hakala, Mikko; Pylkkänen, Tuomas; Manninen, Seppo; Buslaps, T; Itou, M; Andrejczuk, A; Sakurai, Y; Odelius, M; Hämäläinen, Keijo.

    I: Journal of Chemical Physics, Vol. 126, Nr. 15, 2007, s. 154508 .

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    TY - JOUR

    T1 - Isotope quantum effects in the electron momentum density of water

    AU - Nygård, Kim

    AU - Hakala, Mikko

    AU - Pylkkänen, Tuomas

    AU - Manninen, Seppo

    AU - Buslaps, T

    AU - Itou, M

    AU - Andrejczuk, A

    AU - Sakurai, Y

    AU - Odelius, M

    AU - Hämäläinen, Keijo

    PY - 2007

    Y1 - 2007

    N2 - The isotope quantum effects in the ground-state electron momentum density of water are studied at temperatures ranging from 5 to 90 degrees C by combining Compton scattering experiments utilizing synchrotron radiation and computational analysis within density functional theory. We observe clear differences in the momentum density between normal and heavy water at room temperature, which are interpreted as predominantly reflecting intramolecular structural differences. The changes in the momentum density upon increasing the temperature are found to be larger for heavy than for normal water, which is attributed primarily to temperature-induced intramolecular structural effects. Both model computations and an ab initio approach qualitatively reproduce the changes in the momentum density as a function of temperature. (c) 2007 American Institute of Physics.

    AB - The isotope quantum effects in the ground-state electron momentum density of water are studied at temperatures ranging from 5 to 90 degrees C by combining Compton scattering experiments utilizing synchrotron radiation and computational analysis within density functional theory. We observe clear differences in the momentum density between normal and heavy water at room temperature, which are interpreted as predominantly reflecting intramolecular structural differences. The changes in the momentum density upon increasing the temperature are found to be larger for heavy than for normal water, which is attributed primarily to temperature-induced intramolecular structural effects. Both model computations and an ab initio approach qualitatively reproduce the changes in the momentum density as a function of temperature. (c) 2007 American Institute of Physics.

    KW - 114 Physical sciences

    U2 - 10.1063/1.2723093

    DO - 10.1063/1.2723093

    M3 - Article

    VL - 126

    SP - 154508

    JO - Journal of Chemical Physics

    JF - Journal of Chemical Physics

    SN - 0021-9606

    IS - 15

    ER -