Ab initio study of the EFG at the N sites in imidazole

Marcos Brown Gonçalves, R. Di Felice, O. Kh Poleshchuk, H. M. Petrilli

    Результат исследований: Материалы для журналаСтатья

    4 Цитирования (Scopus)

    Аннотация

    We study the nuclear quadrupole interaction at the nitrogen sites in the molecular and crystalline phases of the imidazole compound. We use PAW which is a state-of-the-art method to calculate the electronic structure and electric field gradient at the nucleus in the framework of the density functional theory. The quadrupole frequencies at both imino and amino N sites are in excellent agreement with measurements. This is the first time that the electric field gradient at crystalline imidazole is correctly treated by an ab initio theoretical approach.

    Язык оригиналаАнглийский
    Страницы (с-по)53-58
    Число страниц6
    ЖурналHyperfine Interactions
    Том181
    Номер выпуска1-3
    DOI
    СостояниеОпубликовано - 1 янв 2008

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Nuclear and High Energy Physics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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  • Цитировать

    Gonçalves, M. B., Di Felice, R., Poleshchuk, O. K., & Petrilli, H. M. (2008). Ab initio study of the EFG at the N sites in imidazole. Hyperfine Interactions, 181(1-3), 53-58. https://doi.org/10.1007/s10751-008-9700-2