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Temperature dependence of the intensity of the vibration-rotational absorption band v(2) of H2O trapped in an argon matrix
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Number of Authors: 7
2017 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 172, 83-90 p.Article in journal (Refereed) Published
Abstract [en]

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 40 K. 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 Schrodinger equation solving using discrete variable representation (DVR) method, calculations of translational frequencies of H2O 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.

Place, publisher, year, edition, pages
2017. Vol. 172, 83-90 p.
Keyword [en]
H2O, DVR, Asymmetric top, Rotation-vibrational spectrum, Schrodinger equation, 3J symbols, Non-equilibrium population
National Category
Other Engineering and Technologies
Identifiers
URN: urn:nbn:se:su:diva-137552DOI: 10.1016/j.saa.2016.04.028ISI: 000389093000012PubMedID: 27107480OAI: oai:DiVA.org:su-137552DiVA: diva2:1064805
Available from: 2017-01-13 Created: 2017-01-09 Last updated: 2017-01-13Bibliographically approved

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Pettersson, Lars G. M.
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Department of Physics
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