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

    Research output: Contribution to journalArticle

    41 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)130-147
    Number of pages18
    JournalJournal of Molecular Spectroscopy
    Volume151
    Issue number1
    DOIs
    Publication statusPublished - 1992

    Fingerprint

    triatomic molecules
    vibration
    Molecules
    Water
    water
    Hamiltonians
    power series
    series expansion
    Extrapolation
    Electron energy levels
    energy
    extrapolation
    standard deviation
    energy levels
    molecules

    ASJC Scopus subject areas

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

    Cite this

    Description of vibration-rotation energies of nonrigid triatomic molecules using the generating function method. Bending states and second triad of water. / Starikov, V. I.; Tashkun, S. A.; Tyuterev, Vl G.

    In: Journal of Molecular Spectroscopy, Vol. 151, No. 1, 1992, p. 130-147.

    Research output: Contribution to journalArticle

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