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Calculation of the vibration-rotational transition intensities of water molecules trapped in an argon matrix: stretching O-H vibrations spectral region
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Number of Authors: 62017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 20, p. 2605-2613Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. Vol. 115, no 20, p. 2605-2613
Keywords [en]
H2O, asymmetric top, vibration-rotational spectrum, 3J symbols, non-equilibrium levels population
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-151049DOI: 10.1080/00268976.2017.1338773ISI: 000416509000015OAI: oai:DiVA.org:su-151049DiVA, id: diva2:1172082
Available from: 2018-01-09 Created: 2018-01-09 Last updated: 2018-01-09Bibliographically approved

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Pettersson, Lars G. M.
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