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Article Dans Une Revue Journal of Molecular Spectroscopy Année : 2014

Effective Hamiltonians for the Fermi resonance – Interacting states of C3v molecules

Résumé

A global reduction theory of the vibration–rotational Hamiltonian of C3v closed-shell molecules, dealing with all possible anharmonic interactions in which a fundamental vibration can be involved, is presented. The effective correlation-free Hamiltonians and the corresponding matrix elements are derived. The cases studied here are (i) a fundamental band interacting with an overtone, (ii) a fundamental band interacting with a combination band. The Hamiltonian terms H30;H31;H32 and the recommended set of parameters following from the appropriate reductions are presented. The results are provided in a form directly applicable to the analysis of spectra of the interacting states.
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Dates et versions

hal-01143140 , version 1 (22-07-2024)

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Kamil Sarka, Lucie Nová Stříteská, Adina Ceausu-Velcescu. Effective Hamiltonians for the Fermi resonance – Interacting states of C3v molecules. Journal of Molecular Spectroscopy, 2014, 311, pp.84-99. ⟨10.1016/j.jms.2014.09.003⟩. ⟨hal-01143140⟩

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