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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Mathematische Annalen 54 (1900), S. 125-201 
    ISSN: 1432-1807
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Il nuovo cimento della Società Italiana di Fisica 2 (1983), S. 1119-1137 
    ISSN: 0392-6737
    Keywords: Calculation of molecular spectra ; Molecular spectra, grouped by wavelength ranges ; Infra-red and Raman spectra and scattering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Description / Table of Contents: Riassunto Si discutono in dettaglio gli spettri Raman rotazionali di un rotatore quasi simmetrico. Dalla teoria dei momenti spettrali si ricavano espressioni per gl'invarianti della polarizzabilità e per i diversi tempi di correlazione in gioco. Si presenta una generalizzazione della teoria di Gordon dellaJ-diffusion, che permette di riprodurre anche gli spettri in cui è ancora evidente la quantizzazione dei livelli rotazionali della molecola. Si suggerisce un'ulteriore generalizzazione del modello, che tenga conto dell'anisotropia della molecola durante la collisione.
    Abstract: Резюме Подробно обсуждаются ротационные рамановские спектры для почти симметричного ротатора. Используется теория спектрального момента для получения выражений для инвариантов поляризуемости и для различных времен корреляций. Предлагается обобщение теории ГордонаJ-диффузии, которое позволяет воспроизвести также спектры, в которых учитывается квантование ротационных состояний молекулы. Предлолагается, что дальнейшее обобщение модели позволит обьяснить анизотропию молекулы во время процесса соударения.
    Notes: Summary Rotational Raman spectra for an accidentally or nearly symmetric rotor are discussed in detail. The spectral-moment theory is used to yield expressions for the polarizability invariants and for the different orientational correlation times involved. A generalization of Gordon'sJ-diffusion is presented which is able to reproduce also spectra in which the quantization of the rotational states is still present. A further generalization of the model is suggested to account for the molecular anisotropy during the collision process.
    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. 7767-7773 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New high-resolution experimental data on the low-frequency Raman spectrum of water and heavy water are presented. Both polarized and depolarized spectra are studied over a wide temperature range, including the supercooled liquid region. For the first time the absolute Raman cross section of the depolarized spectrum is reported to be ≈2×10−3 A(ring)6/molecule, for both liquids within the experimental error at room temperature, and compared with the integrated intensity of the Brillouin doublet, 0.134 A(ring)6/molecule. The analysis of the temperature behavior of both integrated intensity and line shapes, and the comparison with the results of molecular dynamics simulations indicate that the Raman spectra in the 0–50 cm−1 region are dominated by the dipole–induced dipole contribution. No direct evidence for H-bond polarizability modulations is found in this frequency region.
    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. 2540-2547 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid water at various temperatures is reported. The autocorrelation functions of linear and angular velocities and of the first and second rank rotation matrices are studied and compared with previous data obtained using different potential models. Comparisons with the results of molecular dynamics simulations of heavy water and hydrogen sulfide are also shown.
    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 88 (1988), S. 4553-4555 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    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 93 (1990), S. 9012-9017 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The analysis of the density fluctuations in liquid H2S has been performed by applying a recently proposed theoretical method. Computer simulation results for the correlation functions and the corresponding spectra are reported and compared with the theoretical predictions. A discussion of the differences between the results obtained for H2S and H2O, at comparable thermodynamic states, is carried out. The nature of the interaction potential is invoked to explain the different behavior of the two systems, and the strong anisotropy of the H2O potential which mimics the effect of hydrogen bond is suggested to be the origin of the collective behavior of the density fluctuations propagating through the hydrogen atoms.
    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 114 (2001), S. 10010-10014 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inelastic neutron scattering data on water confined in Vycor glass are presented for temperatures ranging from 268 to 220 K and hydration levels of 12% and 8%. The data have been analyzed in the framework of the mode coupling theory, in the region of the β relaxation. Strong deviations from the theoretical predictions are found and ascribed to the existence of a low frequency scattering excess. © 2001 American Institute of Physics.
    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 114 (2001), S. 8056-8063 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the technique of hydrogen and deuterium substitution, the structure of water in concentrated NaOH solution (10 M) is explored. It is found that major changes in water structure occur both in the liquid phase at T=300 K and in the glassy phase at T=173 K. In particular the 4.4 Å peak in the OO pair correlation function of pure water, which is normally viewed as indicating tetrahedral short-range coordination in water, is totally absent in the NaOH solution at room temperature, and shows up only as a small feature in the NaOH solution in the glassy state. Corresponding changes occur in the OH and HH correlation functions: The hydrogen bond peak position is shifted from 1.85 Å in pure water to 1.65 Å for both the liquid and glassy NaOH, with a reduced number of hydrogen bonds in the glassy phase. The intramolecular HH distance, 1.5 Å, of the water molecule is unaffected by the presence of the solute, but the positions of the peaks in the HH function at 2.4 and 3.8 Å, due to the orientational correlation between neighboring pure water molecules, are respectively, shifted to 2.15 and 3.5 Å. The above findings indicate that ions in aqueous solutions induce a change in water structure equivalent to the application of high pressures. © 2001 American Institute of Physics.
    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 116 (2002), S. 342-346 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A molecular dynamics simulation of the microscopic structure of water confined in a silica pore is presented. A single cavity in the silica glass has been modeled as to reproduce the main features of the pores of real Vycor glass. A layer analysis of the site–site radial distribution functions evidences the presence in the pore of two subsets of water molecules with different microscopic structure. Molecules which reside in the inner layer, close to the center of the pore, have the same structure as bulk water but at a temperature of 30 K higher. On the contrary the structure of the water molecules in the outer layer, close to the substrate, is strongly influenced by the water–substrate hydrophilic interaction and sensible distortions of the H-bond network and of the orientational correlations between neighboring molecules show up. Lowering the hydration has little effect on the structure of water in the outer layer. The consequences on experimental determinations of the structural properties of water in confinement are discussed. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 800 (1996), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
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