Temperature dependence of the intensity of the vibration-rotational absorption band ν2of H2O trapped in an argon matrix.
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 H2O 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 Н2О 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.
Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus. Electronic address: pitsevich@bsu.by.
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Pitsevich
Taras Shevchenko National University of Kyiv, Volodymyrska str., 64/13, 01601 Kyiv, Ukraine.
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Doroshenko
Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus.
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Malevich
Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus.
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Shalamberidze
University of Illinois at Chicago, Chicago, USA.
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Sapeshko
Taras Shevchenko National University of Kyiv, Volodymyrska str., 64/13, 01601 Kyiv, Ukraine.
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Pogorelov
Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.
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Pettersson
3J symbols; Asymmetric top; DVR; H(2)O; Non-equilibrium population; Rotation-vibrational spectrum; Schrödinger equation