Temperature dependence of the intensity of the vibration-rotational absorption band ν 2 of H 2 O trapped in an argon matrix.

Autor: Pitsevich G; Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus. Electronic address: pitsevich@bsu.by., Doroshenko I; Taras Shevchenko National University of Kyiv, Volodymyrska str., 64/13, 01601 Kyiv, Ukraine., Malevich А; Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus., Shalamberidze Е; Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus., Sapeshko V; University of Illinois at Chicago, Chicago, USA., Pogorelov V; Taras Shevchenko National University of Kyiv, Volodymyrska str., 64/13, 01601 Kyiv, Ukraine., Pettersson LG; Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2017 Feb 05; Vol. 172, pp. 83-90. Date of Electronic Publication: 2016 Apr 13.
DOI: 10.1016/j.saa.2016.04.028
Abstrakt: Using two sets of effective rotational constants for the ground (000) and the excited bending (010) vibrational states the calculation of frequencies and intensities of vibration-rotational transitions for J ″ =0-2; and J ' =0-3; was carried out in frame of the model of a rigid asymmetric top for temperatures from 0 to 40K. The calculation of the intensities of vibration-rotational absorption bands of H 2 O in an Ar matrix was carried out both for thermodynamic equilibrium and for the case of non-equilibrium population of para- and ortho-states. For the analysis of possible interaction of vibration-rotational and translational motions of a water molecule in an Ar matrix by 3D Schrödinger equation solving using discrete variable representation (DVR) method, calculations of translational frequencies of Н 2 О in a cage formed after one argon atom deleting were carried out. The results of theoretical calculations were compared to experimental data taken from literature.
(Copyright © 2016 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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