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  • 1
    Electronic Resource
    Electronic Resource
    Periodic orbits, bifurcation diagrams and the spectroscopy of C2H2 system (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3299-3314 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The principal families of periodic orbits that emerge from the stationary points of the six-dimensional potential energy surface of the C2H2 molecular system, as well as periodic orbits from saddle-node bifurcations, have been located and propagated for an energy range up to 36 500 cm−1 above the absolute minimum of the potential. The bifurcation diagrams of these periodic orbits reveal the regions of phase space where the dynamics are regular or chaotic (with soft or hard chaos) for acetylene, vinylidene, and the region over these two isomers. An association of the structure of phase space with spectroscopic findings is made by calculating Gutzwiller's semiclassical trace formula and classical survival probability functions. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470264
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A periodic orbit analysis of the vibrationally highly excited LiNC/LiCN: A comparison with quantum mechanics (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 2921-2931 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By constructing continuation/bifurcation diagrams of families of periodic orbits of LiNC/LiCN system the spectroscopy and dynamics for this species are deduced and compared with accurate quantum mechanical calculations up to 13 000 cm−1. The interesting phenomenon of the appearance of gaps in the continuation diagram of the principal family that corresponds to the bend motion is shown to occur in both isomers, LiNC and LiCN. Through semiclassical quantization a one to one correspondence of specific periodic orbits to certain eigenstates is demonstrated. One interesting example is the case of periodic orbits that are generated from a saddle-node bifurcation and describe rotations of the Li+ ion around the CN− fragment. The correspondence of these periodic orbits to regular rotating type eigenfunctions is shown, thus, demonstrating in a clear way the importance of the saddle-node bifurcations in locating localized wavefunctions in highly energized molecules. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471113
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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