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

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    Kuvaus

    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.
    Alkuperäiskielienglanti
    LehtiJournal of Chemical Physics
    Vuosikerta126
    Numero15
    Sivut154508
    Sivumäärä7
    ISSN0021-9606
    DOI - pysyväislinkit
    TilaJulkaistu - 2007
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

    Tieteenalat

    • 114 Fysiikka

    Lainaa tätä

    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. Julkaisussa: Journal of Chemical Physics. 2007 ; Vuosikerta 126, Nro 15. Sivut 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",
    journal = "Journal of Chemical Physics",
    issn = "0021-9606",
    publisher = "AVS",
    number = "15",

    }

    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, Vuosikerta 126, Nro 15, Sivut 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.

    julkaisussa: Journal of Chemical Physics, Vuosikerta 126, Nro 15, 2007, s. 154508 .

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    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 -