Reanalysis of experimental data for the interacting states (0,2,0), (1,0,0) and (0,0,1) of H2O

V. I. Starikov

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    A new theoretical model of an effective Hamiltonian for nonrigid H2X- type molecules, based on the generating function approach, is applied to the experimental data of the first triad of interacting states of H2O. The influence of large-amplitude motion on the Fermi-type interaction between (0,2,0) and (1,0,0), and the Coriolis-type interaction between (1,0,0) and (0,0,1), as well as between (0,2,0) and (0,0,1), are taken into account. The results of fitting rotational levels of the three vibrational states of H2O up to J = 10, 15, 20 and 30 are discussed. The experimental energy levels up to J = 10 and 15 are fitted with average discrepancies of σ = 1.3 x 10-3 and 4.5 x 10-3 cm-1, respectively. A large number of calculated rotational levels for the bending (0,2,0) state are also presented.

    Original languageEnglish
    Pages (from-to)73-84
    Number of pages12
    JournalJournal of Molecular Structure
    Volume384
    Issue number1
    DOIs
    Publication statusPublished - 20 Oct 1996

    Fingerprint

    Hamiltonians
    Electron energy levels
    Molecules

    Keywords

    • Coriolis interaction
    • Fermi resonance interaction
    • Rotation-vibration states
    • Water

    ASJC Scopus subject areas

    • Analytical Chemistry
    • Spectroscopy
    • Organic Chemistry
    • Inorganic Chemistry

    Cite this

    Reanalysis of experimental data for the interacting states (0,2,0), (1,0,0) and (0,0,1) of H2O. / Starikov, V. I.

    In: Journal of Molecular Structure, Vol. 384, No. 1, 20.10.1996, p. 73-84.

    Research output: Contribution to journalArticle

    @article{8ae68f7fb0e94db28f64c7a1286a1d75,
    title = "Reanalysis of experimental data for the interacting states (0,2,0), (1,0,0) and (0,0,1) of H2O",
    abstract = "A new theoretical model of an effective Hamiltonian for nonrigid H2X- type molecules, based on the generating function approach, is applied to the experimental data of the first triad of interacting states of H2O. The influence of large-amplitude motion on the Fermi-type interaction between (0,2,0) and (1,0,0), and the Coriolis-type interaction between (1,0,0) and (0,0,1), as well as between (0,2,0) and (0,0,1), are taken into account. The results of fitting rotational levels of the three vibrational states of H2O up to J = 10, 15, 20 and 30 are discussed. The experimental energy levels up to J = 10 and 15 are fitted with average discrepancies of σ = 1.3 x 10-3 and 4.5 x 10-3 cm-1, respectively. A large number of calculated rotational levels for the bending (0,2,0) state are also presented.",
    keywords = "Coriolis interaction, Fermi resonance interaction, Rotation-vibration states, Water",
    author = "Starikov, {V. I.}",
    year = "1996",
    month = "10",
    day = "20",
    doi = "10.1016/S0022-2860(96)09254-X",
    language = "English",
    volume = "384",
    pages = "73--84",
    journal = "Journal of Molecular Structure",
    issn = "0022-2860",
    publisher = "Elsevier",
    number = "1",

    }

    TY - JOUR

    T1 - Reanalysis of experimental data for the interacting states (0,2,0), (1,0,0) and (0,0,1) of H2O

    AU - Starikov, V. I.

    PY - 1996/10/20

    Y1 - 1996/10/20

    N2 - A new theoretical model of an effective Hamiltonian for nonrigid H2X- type molecules, based on the generating function approach, is applied to the experimental data of the first triad of interacting states of H2O. The influence of large-amplitude motion on the Fermi-type interaction between (0,2,0) and (1,0,0), and the Coriolis-type interaction between (1,0,0) and (0,0,1), as well as between (0,2,0) and (0,0,1), are taken into account. The results of fitting rotational levels of the three vibrational states of H2O up to J = 10, 15, 20 and 30 are discussed. The experimental energy levels up to J = 10 and 15 are fitted with average discrepancies of σ = 1.3 x 10-3 and 4.5 x 10-3 cm-1, respectively. A large number of calculated rotational levels for the bending (0,2,0) state are also presented.

    AB - A new theoretical model of an effective Hamiltonian for nonrigid H2X- type molecules, based on the generating function approach, is applied to the experimental data of the first triad of interacting states of H2O. The influence of large-amplitude motion on the Fermi-type interaction between (0,2,0) and (1,0,0), and the Coriolis-type interaction between (1,0,0) and (0,0,1), as well as between (0,2,0) and (0,0,1), are taken into account. The results of fitting rotational levels of the three vibrational states of H2O up to J = 10, 15, 20 and 30 are discussed. The experimental energy levels up to J = 10 and 15 are fitted with average discrepancies of σ = 1.3 x 10-3 and 4.5 x 10-3 cm-1, respectively. A large number of calculated rotational levels for the bending (0,2,0) state are also presented.

    KW - Coriolis interaction

    KW - Fermi resonance interaction

    KW - Rotation-vibration states

    KW - Water

    UR - http://www.scopus.com/inward/record.url?scp=0030595456&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0030595456&partnerID=8YFLogxK

    U2 - 10.1016/S0022-2860(96)09254-X

    DO - 10.1016/S0022-2860(96)09254-X

    M3 - Article

    AN - SCOPUS:0030595456

    VL - 384

    SP - 73

    EP - 84

    JO - Journal of Molecular Structure

    JF - Journal of Molecular Structure

    SN - 0022-2860

    IS - 1

    ER -