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  • 1990-1994  (22)
  • 1970-1974  (12)
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  • 1
    Electronic Resource
    Electronic Resource
    Chain-length dependence of the melting point difference between hydrogenated and deuterated crystalline n-alkanes (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 938-940 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100155a080
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of the rotational Raman spectrum of H2 dissolved in water (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 50-59 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have carried out molecular dynamics simulations on the system of a hydrogen molecule dissolved in water or in heavy water in an attempt to understand the experimental results of Taylor and Strauss [J. Chem. Phys. 90, 768 (1989)] for the rotational Raman spectrum of H2. By extracting from the simulation the time-varying potential felt by the H2 molecule, we have computed linewidths in various theoretical limits: static, adiabatic, and Redfield. A start has been made at the nonadiabatic calculation. H2/water is a system of a quantum rotor in a classical bath, in which there is little separation of time scales. The calculations do produce the correct absolute magnitude of the linewidths without adjustable parameters. However, the details of the observed variation of the widths with J and with the change of H2O to D2O are not reproduced and are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463598
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  • 3
    Electronic Resource
    Electronic Resource
    The rotational tunneling dynamics of the ammonium ion in ammonium nitrate (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8799-8805 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational dynamics of the NH3D+ ion in ammonium nitrate (phase V) have been studied at low temperatures. Each of the four N–D stretching bands has been irradiated with an infrared laser, and this irradiation causes rotation of the ions with a quantum efficiency of about 10−3. With the laser off, the rates of rotation in the vibrational ground state are determined. The four sets of data: the relative rates to different orientations in the excited state, the rates in the ground state, the hydrogen bond lengths determined by diffraction methods, and the frequencies of the N–D stretches do not correlate in a simple manner with one another.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462237
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  • 4
    Electronic Resource
    Electronic Resource
    The vibration and orientation bands of the NH+4 ion in ammonium tetraphenylborate. IV. Raman studies (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7632-7638 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The N–H stretching and low frequency regions of the Raman spectrum of the title compound [ammonium tetraphenylborate (ATPB) and ATPB-d20 ] are examined at low temperatures. In the low frequency Raman region, we observe the predicted orientational transitions directly. The Raman N–H spectrum shows features similar to those in the infrared spectrum of this region, interpreted as showing nearly free rotation of the NH+4 ions. Many of the features of both the low frequency and N–H stretching regions arise from the effect of D2d site symmetry on the otherwise tetrahedral NH+4 ion. The picture of some of the NH+4 ions in this crystal as perturbed, but very nearly free to rotate is confirmed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459394
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  • 5
    Electronic Resource
    Electronic Resource
    Kinetics of molecular tunneling at intermediate temperatures (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7510-7512 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The kinetics of NH3D+ rotation in (NH4)2SO4 are followed from about 8 to 60 K. The rotation is between distinct and well-defined positions in the crystal and occurs by tunneling. At low temperatures the data are fit by a phonon assisted mechanism. At higher temperatures (40-60 K), the data are fit by simple quantum transition state theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459376
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  • 6
    Electronic Resource
    Electronic Resource
    The rotational spectrum of H2 in water ice (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 3367-3369 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vibrational band of H2 and the first four rotational bands of H2 dissolved in ice have been observed by Raman spectroscopy. The presence of ice is indicated by its Raman spectrum. The H2 vibrational band is shifted to higher frequency than in the gas phase. The rotational bands show small shifts in frequency and widths that are relatively constant with changing J.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461937
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular tunneling dynamics of NH3D+ in ammonium sulfate and ammonium thiocyanate (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 5668-5676 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The kinetics of NH3D+ rotation in ammonium sulfate and ammonium thiocyanate are measured at low temperature (8–60 K). Infrared hole burning of the N–D stretching bands causes reorientation of the ions among distinct positions relative to the crystal lattice, producing nonequilibrium population distributions. The slow relaxation (time scale of minutes to hours) is monitored with a Fourier-transform infrared spectrometer as the ions tunnel back to their equilibrium distributions. Kinetic models are used to extract rate constants for rotation between orientations. The rate constants range from 0.01 h−1 at 8 K, to about 10 h−1 above 50 K. The higher temperature data is described by barrier transmission calculations with barrier heights of 1000 to 1600 cm−1. The low temperature data agrees with rates calculated from a phonon-assisted tunneling model for transitions between the ground states of the orientations, with energy differences between ground states on the order of 10 cm−1. Calculations of the tunneling rates between quantum states in a potential for the rotation of the NH3D+ ion in ammonium sulfate generated by a point-charge model are also performed and compared to the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465962
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  • 8
    Electronic Resource
    Electronic Resource
    NH3D+ ions in ammonium perchlorate: The N–D stretching bands of different sites (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 4437-4445 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The N–D stretching region of the infrared spectrum of doped NH4ClO4 has been reexamined at low temperatures. The spectra are found to be still changing at 2 K, indicating the existence of energy differences of this order. The N–H spectrum in ND4ClO4 was also examined. Comparison of the two sets of spectra led to an assignment of the small energy differences as due to tunneling among the distinct positions the NX3Y+ ions can assume in the lattice. The distinct orientations of NH3D+ and the ND3H+ ions have slightly different energies and this, plus the tunneling, accounts for all the eight observed lines. A complete assignment of the tunneling levels will, however, require more information.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465107
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  • 9
    Electronic Resource
    Electronic Resource
    Signal-to-noise ratio in Fourier transform spectrometry (1972)
    s.l. : American Chemical Society
    Analytical chemistry 44 (1972), S. 265-270 
    Details
    ISSN: 1520-6882
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ac60310a035
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  • 10
    Electronic Resource
    Electronic Resource
    The diffusion of H2 in hexagonal ice at low temperatures (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7177-7180 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The diffusion of hydrogen molecules in hexagonal D2O ice (Ih) in the temperature range of 25–60 K was investigated by quasielastic neutron scattering. The observed spectra consist of a narrow elastic peak and a broad quasielastic component. The single-particle diffusion coefficient for H2 in D2O ice was obtained using a simple model of diffusion and is remarkably high—comparable to the coefficient of H2 in a liquid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468303
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