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A periodic orbit analysis of the vibrationally highly excited LiNC/LiCN: A comparison with quantum mechanics (1996)

Prosmiti, R. ; Farantos, S. C. ; Guantes, R. ; [weitere]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 104 (1996), S. 2921-2931

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.471113

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Digitale Medien

The onset of classical chaos in atom-surface scattering (1994)

Guantes, R. ; Borondo, F. ; Jaffé, Charles ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 52 (1994), S. 515-525

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The relationship between surface rainbows and the onset of classical chaos in atom-surface scattering is discussed. The principal focus is the onset of chaos as a function of experimentally controllable parameters. The correspondence between the classical trapping and quantum mechanical selective adsorption resonances is briefly discussed. The connection with the more mathematical work of Grebogi and co-workers is also considered. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 5 Ill.