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Combinatorial Broadening Mechanism of O-H Stretching Bands in H-Bonded Molecular Clusters
Stockholm University, Faculty of Science, Department of Physics.
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Number of Authors: 7
2016 (English)In: Journal of Applied Spectroscopy, ISSN 0021-9037, E-ISSN 1573-8647, Vol. 83, no 3, 350-357 p.Article in journal (Refereed) Published
Abstract [en]

A new mechanism for combinatorial broadening of donor-OH stretching-vibration absorption bands in molecular clusters with H-bonds is proposed. It enables the experimentally observed increase of the O-H stretching-vibration bandwidth with increasing number of molecules in H-bonded clusters to be explained. Knowledge of the half-width of the OH stretching-vibration absorption band in the dimer and the number of H-bonds in the analyzed cluster is suffi cient in the zeroth-order approximation to estimate the O-H stretching-absorption bands in clusters containing several molecules. Good agreement between the calculated and published experimental half-widths of the OH stretching-vibration absorption bands in MeOH and PrOH clusters was obtained using this approach.

Place, publisher, year, edition, pages
2016. Vol. 83, no 3, 350-357 p.
Keyword [en]
absorption-band half-width, H-bonding, molecular cluster
National Category
Theoretical Chemistry
URN: urn:nbn:se:su:diva-133227DOI: 10.1007/s10812-016-0293-2ISI: 000380679500003OAI: diva2:969028
Available from: 2016-09-13 Created: 2016-09-05 Last updated: 2016-09-13Bibliographically approved

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Pettersson, Lars G. M.
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