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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.

US$19.90

PMID: 20825241

DOI: 10.1021/jp1030569


Other references

Zacha, V.; Krasnohorska, M., 1977: Dendrophoma obscurans (Ell. et Ev.) And. - a new strawberry disease in Czechoslovakia. In trials at Nove Zamky the effects of D. obscurans were strongest in Bo12-57-64, bred from Surprise des Halles X Munchenberger. Its occurrence was sporadic on some other varieties and some escaped attack altogether. Symptoms and the fungus, found...

Critoph, C.; Chih, S.; Baumwol, J., 2014: The world's longest-supported HeartWare ventricular assist device patient: 6 years and counting on minimal anticoagulation. Artificial Organs 38(5): 434-435

A.J.laifi, M.Z.; A.K.aliel, A.S.; Elkhider, K.A., 1996: Patulin production by fungi isolated from barley locally grown in Saudi Arabia. Patulin is a fungal toxin that can occur in contaminated feeds, particularly barley. The influence of 17 fungal species isolated from barley produced in Saudi Arabia to produce patulin was tested in vitro using 3 different media (barley (BM), pota...

Stintzing, S., 2015: Management of colorectal cancer. Colorectal cancer is one of the most frequent solid tumors in the Western world. Treatment options are dependent on the stage of the disease, the performance status of the patient, and increasingly the molecular makeup of the tumor. In countries w...

Buchsbaum D.G.; Clancy C.M., 1987: Houseofficer attitudes beliefs and recording behavior associated with prescribing minor tranquilizers. Clinical Research 35(3): 731A

Cardenas, E.A.; Stewart, J.R., 1999: PHB production in Acinetobacter strain 3757. Abstracts of the General Meeting of the American Society for Microbiology 99: 381

Aikman, Dp, 1972: A kinetic analysis of an interaction model of phloem translocation. The kinetics of transport in phloem are discussed. The steady-state behaviour is examined applying the thermodynamics of irreversible processes to a non-specific model in which there are interactions between the rates of water flow, of solute flow...

Wong, D.T.; Horng, J.S.; Fuller, R.W., 1973: Kinetics of serotonin accumulation into synaptosomes of rat brain--effects of amphetamine and chloroamphetamines. Biochemical Pharmacology 22(3): 311-322

Houser; Ingalls; Rehr, 1992: Separable-spherical-wave approximation: Application to x-ray-absorption fine-structure multiple scattering in ReO3. Physical Review. B, Condensed Matter 45(14): 8097-8099

van den Bos, R.H.C.; Curtis, R.J., 2003: The use of a 4% (w/w) deltamethrin collar (Scalibor ProtectorBand) in the extended control of ticks on dogs. Deltamethrin (4%, w/w) formulated in a polymer matrix system (Scalibor ProtectorBand, Intervet International BV) was evaluated for the prevention of ticks on dogs. Controlled laboratory trials were conducted, wherein dogs wearing anti-tick collars...