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A periodic orbit bifurcation analysis of vibrationally excited isotopologues of sulfur dioxide and water molecules: symmetry breaking substitutions

, : A periodic orbit bifurcation analysis of vibrationally excited isotopologues of sulfur dioxide and water molecules: symmetry breaking substitutions. Journal of Physical Chemistry. A 114(36): 9836-9847

Theoretical predictions and assignment of highly excited vibrational states and their organization is one of the most important challenges in molecular spectroscopy. A systematic procedure to investigate such problems is locating the principal families of periodic orbits that emanate from the stationary points of the molecule and then following their evolution with the total energy. This results in constructing continuation/bifurcation diagrams that assist in locating the critical bifurcation energies and to discover new types of vibrational modes. Another parameter that may influence the dynamics of a molecule is isotopic mass substitution. In this article, we investigate the effect of symmetry breaking by isotopic mass substitution of triatomic molecules with C(2v) symmetry in classical and quantum dynamics. Sulfur dioxide and water molecules in their ground electronic state are studied by employing accurate potential energy surfaces. Continuation/bifurcation diagrams of periodic orbits are constructed by varying the energy and the mass of one oxygen atom of sulfur dioxide and one hydrogen atom of a water molecule. The transition from normal-to-local mode vibrations is studied in terms of a pitchfork to a center-saddle elementary bifurcation of periodic orbits. The results presented in this article aim to help the assignment of experimentally obtained spectra.


PMID: 20825241

DOI: 10.1021/jp1030569

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