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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 3536-3541 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inelastic incoherent neutron scattering experiments were performed on semi-oriented samples of C19H40 –urea chlatrates over the 1.5–306 K temperature range. Using appropriate sample orientations and different instrumental resolutions, all the motions parallel or perpendicular to the main chain axes were analyzed in the 0–400 cm−1 frequency range. In the quasielastic region and for the Q momentum transfer vector parallel to the chain axes, a side peak attributed to a longitudinal acoustic mode was evidenced at 12 cm−1 at 1.5 K (overdamped at higher temperatures) in addition to large quasielastic broadenings due to restricted translational motions. For Q perpendicular to the chains, a diffusive rotational process was also evidenced in the disordered solid phase. All these results are discussed and compared to literature data.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2555-2567 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Incoherent neutron scattering (INS) experiments were performed on semioriented samples of n-nonadecane C19H40 and of the selectivity deuterated derivatives CD3–C17H34–CD3 and C2D5–C15H30–C2D5 over a wide temperature range, in particular, over the domain of existence (295–305 K) of the disordered "rotator phase'' RI. From analyses of the inelastic and quasielastic parts of the spectra, we were able to discriminate between motions parallel or perpendicular to the main long-chain axis. In the low frequency region (0–300 cm−1), numerous lattice and internal vibrational modes, showing pronounced polarization effects, were assigned. In the quasielastic regions, large broadenings were observed in the RI phase, providing clear evidences of both fast restricted translational motions along the chain axis and uniaxial rotational diffusions. For the rotational process, we have elaborated and made use of a model of diffusion for a particle in a twofold potential. Finally, the INS spectra of C19H40 in the RI phase and of C23H48 and C24H50 in their RII phases were compared and nicely interpreted within an unique model of "effective potential'' by fitting the barrier heights against rotational diffusion. All these results are discussed and compared to literature data.
    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 93 (1990), S. 8963-8967 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Incoherent inelastic neutron scattering experiments have been performed on polycrystalline samples of NH4B(C6H5)4 and NH4B(C6D5)4 in the 1.5–120 K temperature range. A high-resolution inelastic neutron scattering spectrum at the lowest temperatures reveals a rotational tunneling spectrum containing two peaks at 26.5 and 53.0 μeV and is characteristic of ammonium ions in a cubic environment. From the intensities of these peaks it seems that about half of the ammonium ions are involved in this tunneling. Two further peaks are found at higher energy, 4.3 and 8.2 meV, either of which may be correlated as the libration associated with the observed tunnel splitting depending on the form of the potential. An alternative assignment of the peaks at 4.3 and 8.2 meV as transitions of a free rotor from the ground state to the J=2 and J=3 levels is also discussed.
    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 88 (1988), S. 466-468 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational tunnel splitting of the librational ground state of activated molecular hydrogen bound in a tungsten complex has been determined to be 0.95 (1) cm−1. With the assumption of a twofold cosine potential with one degree of freedom for the rotation, this result yields a barrier height of 760 cm−1 in good agreement with the analysis of the librational data. These quantum mechanical rotations are also found to persist up to temperatures above 150 K. The relationship of these measurements to the binding of molecular hydrogen to the metal center are discussed.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 3438-3449 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    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 101 (1994), S. 634-644 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The low-frequency dynamics (〈20 meV) of pure and sodium-doped trans polyacetylene are investigated using a combination of incoherent neutron scattering spectroscopy and molecular dynamics simulations. The simulations are performed using a molecular mechanics potential function and including explicitly the three-dimensional crystal environments of the molecules. Both the experiments and the simulations indicate that doping results in a marked change in the vibrational density of states of the polyene chains in the direction perpendicular to the chain axes, a broad minimum appearing at ∼16 meV. This spectral region is dominated by intramolecular torsional displacements. The results also suggest that the mean-square displacements of the polyacetylene atoms become more isotropic on doping. The contributions of various rigid-body motions to the simulation-derived mean-square displacements and vibrations are described.
    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 99 (1993), S. 5586-5596 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The low-frequency (〈20 meV) polarized vibrational density of states in crystalline polyacetylene has recently been derived from inelastic neutron scattering data [J. L. Sauvajol, D. Djurado, A. J. Dianoux, N. Theophilou, and J. E. Fischer, Phys. Rev. B 43, 14 305 (1991)]. The spectral profiles were found to be highly anisotropic and to vary considerably with the chain conformation (cis or trans). Here we investigate the characteristics of the low-frequency vibrations using the molecular dynamics method. Densities of states are calculated from the simulations and directly compared with the data derived from the experiments. The anisotropic and conformation-dependent profiles are mostly well reproduced. The simulation trajectories are further analyzed so as to determine the dynamical contributions to the observed spectra. The lowest-frequency vibrations parallel to the chain axes, at 1.5 meV in the cis system and 4 meV in the trans system, are found to result from whole-molecule rigid-body translations, invariant with chain length. Conversely, the low-frequency intramolecular vibrations are weakly dependent on chain conformation but vary strongly with the chain length.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 21 (1982), S. 43-50 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: High-resolution neutron time-of-flight (TOF) spectra were measured for partly deuterated hen egg-white lysozyme in solution with and without N-acetyl-glucosamine inhibitor bound to the cleft, and in polycrystalline form. Weak but reproducible bands occur at frequencies between 25 and 375 cm-1. The bands were tentatively assigned on the basis of previous results for homopolypeptides. At very small energy transfers (between about 1 cm-1 and 40 cm-1), the TOF spectra show a dependence both on inhibitor binding and crystalline environment. This is interpreted in terms of conformational flexibility.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 20 (1982), S. 481-496 
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Water mobility in an acid Nafion® membrane containing ca. 15% water by weight has been studied by high-resolution neutron quasielastic scattering (NQES). The data are analyzed in terms of simple models. On a scale of ca. 10 Å, the water molecules move practically as freely as in bulk water, but their long-range motion is much more hindered. These results are important for an understanding of the relation between the microstructure and the macroscopic properties of these membranes. To our knowledge, this is the first detailed NQES study of the water-polymer interaction problem.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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