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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 87 (1983), S. 2704-2713 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 88 (1984), S. 723-728 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 1376-1390 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have calculated the Kolmogorov entropy for three- and seven-particle clusters bound by Lennard-Jones potentials and for three-particle clusters bound by Morse potentials of various ranges. We have used two quite different methods, one of which is new, which give consistent results. We find that all of these systems are classically chaotic over a wide range of energies surrounding the estimated quantum-mechanical zero point energies. Furthermore, for the three-particle clusters, we can rationalize the variation in the degree of chaos with total energy in terms of the local structure of the clusters' potential energy surface.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4308-4319 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Means are presented for using stationary points in two ways. One, for well-understood potentials, elucidates relations between the form of the surface and the dynamics that it supports, including the determination of the effective molecular symmetry group. The other, for potentials of uncertain quality, provides a test for unphysical characteristics and suggests how the surface might be improved if it is found to be unsatisfactory in some respect. Our approach involves comparison of transition state calculations using the slowest slide and Cerjan–Miller algorithms for two example systems: the Lennard-Jones Ar7 cluster and the Handy–Carter many-body-expansion potential for the ground state of formaldehyde.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1681-1694 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Grassberger–Procaccia method has been employed to study the transitions which occur as a classical Ar3 cluster, modeled by pairwise Lennard-Jones potentials, passes from a rigid, solid-like form to a nonrigid, liquid-like form with increasing energy. Power spectra and lower bounds on the fractal dimensions and K entropies are presented at several energies along the caloric curve for the Ar3 cluster. In addition, the full spectrum of Liapunov exponents has been computed at these same energies to get an accurate value of the K entropy. Chaotic behavior, though relatively small, is observed even at low energies where the power spectrum displays largely normal-mode structure. The degree of chaotic behavior increases with energy at energies where some degree of regularity is observed in the spectrum. However, at energies that just allow the system to pass into and across saddle regions separating local potential minima, the phase space appears to be separable into a region within the equilateral triangle potential well where the behavior is highly chaotic, and a region of lower dimensions and less chaos around the saddle of the linear configuration. Dimensions from approximately three to eight are observed. A clear separability of time scales for establishment of different extents of ergodicity permits the determination of fractal dimensions of the manifold on which the phase points moves, for time scales of physical, i.e., observable significance. We believe this to be the first evaluation of the dimensionality of the space on which the phase point moves, for a Hamiltonian system displaying this range of dimensions.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 5558-5558 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4473-4482 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple theory for melting, freezing, and phase coexistence is presented with emphasis on the relation between small clusters and spinodal behavior. This theory, coupled with the results of computer simulations, suggests a reinterpretation of spinodals and first-order phase changes. We find sufficient conditions for a system of mutually attracting quasiparticles to exhibit the characteristic "S-bend'' found, e.g., for subcritical isotherms of a van der Waals fluid, and discuss how the theory may be extended explicitly to finite clusters.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3470-3476 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The successive diagonalization–truncation method is applied to the calculation of the vibrational eigenvalues of the Ar trimer bound by pairwise Lennard-Jones potentials. The statistics of the eigenvalues reveal strongly chaotic behavior of the cluster, consistent with the classical dynamics studies. Moreover, the zero-point energy is higher than the highest energy at which regular dynamics were found classically, indicating that for all energies physically accessible to the cluster, the dynamics are chaotic.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2071-2072 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 517-538 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An investigation of melting, freezing, and coexistence phenomena in binary clusters is presented with the salt clusters (KCl)4 and (KCl)5 as specific examples. The results of molecular dynamics simulations are combined with analyses of the potential surfaces, notably the energies and geometries at the minima and saddle points. On the basis of this knowledge, the molecular dynamics results are interpreted in terms of melting, freezing, and phase coexistence, and the ways a nonrigid system may explore its potential surface. A comparison is made of isomerization rates derived from molecular dynamics and Rice–Ramsberger–Kassel–Marcus (RRKM) theory.
    Type of Medium: Electronic Resource
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