Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix

G Pitsevich; I Doroshenko; А Malevich; Е Shalamberidze; V Sapeshko; V Pogorelov; L G M Pettersson

doi:10.1016/j.saa.2016.04.028

Temperature dependence of the intensity of the vibration-rotational absorption band ν₂ of H₂O trapped in an argon matrix

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Feb 5:172:83-90. doi: 10.1016/j.saa.2016.04.028. Epub 2016 Apr 13.

Authors

G Pitsevich¹, I Doroshenko², А Malevich³, Е Shalamberidze³, V Sapeshko⁴, V Pogorelov², L G M Pettersson⁵

Affiliations

¹ Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus. Electronic address: pitsevich@bsu.by.
² Taras Shevchenko National University of Kyiv, Volodymyrska str., 64/13, 01601 Kyiv, Ukraine.
³ Belarusian State University, 220030 Minsk, Nezavisimosti ave., 4, Belarus.
⁴ University of Illinois at Chicago, Chicago, USA.
⁵ Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden.

PMID: 27107480
DOI: 10.1016/j.saa.2016.04.028

Abstract

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.

Keywords: 3J symbols; Asymmetric top; DVR; H(2)O; Non-equilibrium population; Rotation-vibrational spectrum; Schrödinger equation.