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Sökning: WFRF:(Malevich Alex)

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1.
  • Pitsevich, George, et al. (författare)
  • Calculation of the vibration-rotational transition intensities of water molecules trapped in an argon matrix : stretching O-H vibrations spectral region
  • 2017
  • Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 115:20, s. 2605-2613
  • Tidskriftsartikel (refereegranskat)abstract
    • The frequencies and intensities of vibration-rotational transitions of water molecules in an argon matrix were calculated for temperatures of 6 and 30 K. The rigid asymmetric top approximation was used with available literature values of the effective rotational constants in the ground and excited vibrational states. The calculations were carried out by taking into account the existence of a non-equilibrium population distribution between the rotational levels of ortho-and para-water isomers. It was assumed that the temperature relaxation of the population of rotational levels is independent of the ortho- and para-isomers. Comparison of the results of the theoretical calculations with experimental literature data shows good agreement for the majority of the rotational structure lines for symmetric and antisymmetric stretching vibrations both in the frequency values and in the values of the relative intensities.
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2.
  • Pogorelov, Valeriy, et al. (författare)
  • Structural transformations in bulk and matrix-isolated methanol from measured and computed infrared spectroscopy
  • 2016
  • Ingår i: Journal of Molecular Liquids. - : Elsevier BV. - 0167-7322 .- 1873-3166. ; 216, s. 53-58
  • Tidskriftsartikel (refereegranskat)abstract
    • FTIR spectra of methanol trapped in an Ar matrix were registered during gradual heating of the sample. The spectral changes observed in these experiments indicate a transformation from isolated methanol monomers to small hydrogen-bonded clusters, allowing us to consider such experiments as an experimental model of the gas-liquid phase transition. The liquid-solid phase transition for methanol was investigated by analysing the temperature dependence of the registered FTIR spectra of methanol during cooling from 70 degrees C to 115 degrees C. Comparing the experimental spectra in the C-O stretching region with results of quantum-chemical calculations using the method of principal component analysis we draw conclusions about the size and structure of the methanol clusters formed in the sample at different temperatures.
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  • Resultat 1-2 av 2

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