Description of vibration-rotation energies of nonrigid triatomic molecules using the generating function method. Bending states and second triad of water

V. I. Starikov, S. A. Tashkun, Vl G. Tyuterev

    Результат исследований: Материалы для журналаСтатьярецензирование

    47 Цитирования (Scopus)

    Аннотация

    The generating function method previously developed is applied in this paper for fitting of the bending-rotational levels of the water molecule, where the standard power series expansion of the rotational Hamiltonian has a slow rate of convergence or even diverges. One of the possible extensions of the G-function is considered in some detail. Systematic comparisons are performed with the usual "semirigid model" of centrifugal distortion in asymmetric tops on the basis of least-squares fits to experimental energies. We adjusted the same set of sextic or octic centrifugal distortion parameters to the same experimental data. Standard deviations of fitting and (obs-calc) are typically an order of magnitude better in the generating function method. Extrapolation to higher energy levels is improved as well.

    Язык оригиналаАнглийский
    Страницы (с-по)130-147
    Число страниц18
    ЖурналJournal of Molecular Spectroscopy
    Том151
    Номер выпуска1
    DOI
    СостояниеОпубликовано - 1992

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

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