Effective dipole-moment operator for nonrigid H2X-type molecules. Application to H2O

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    Abstract

    A theory of the transformed dipole moment operator for nonrigid H2X-type molecules has been worked out using the method of contact transformation. The treatment takes into account the large amplitude bending motion, which is described by the coordinate ρ{variant}. Formulae obtained for the transformed dipole moment operator for bending vibration quantum bands and for combination bands have been used for the determination of the functions μex(ρ{variant}), μ1x(ρ{variant}) and μ3z(ρ{variant}) from the expansion of the molecular fixed component μα(ρ{variant}, q) (α = x, y, z) of the electric dipole moment of the H2O molecule over q normal coordinates. Some different model forms for this function have been used.

    Original languageEnglish
    Pages (from-to)119-131
    Number of pages13
    JournalJournal of Molecular Structure
    Volume271
    Issue number1-2
    DOIs
    Publication statusPublished - 15 Aug 1992

    ASJC Scopus subject areas

    • Analytical Chemistry
    • Spectroscopy
    • Organic Chemistry
    • Inorganic Chemistry

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