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A theoretical and experimental study of vibrational properties of alkyl xanthates
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.
2006 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 65, no 3-4, p. 887-895Article in journal (Refereed) Published
Abstract [en]

Geometrical structure and vibrational modes of potassium and sodium ethyl/heptyl xanthates were studied, using both theoretical and experimental methods. Both Hartree-Fock and density functional theory were used. The experimental method used was infrared absorption spectroscopy (FTIR). Our work showed that vibrational frequencies calculated with density functional theory, using the local density approximation, are in very good agreement with experiments. The results were not improved by using the more sophisticated and computationally demanding B3LYP functional.

Place, publisher, year, edition, pages
2006. Vol. 65, no 3-4, p. 887-895
National Category
Computational Mathematics Physical Chemistry
Research subject
Scientific Computing; Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-4794DOI: 10.1016/j.saa.2006.01.025Local ID: 2c81d610-b06a-11db-840a-000ea68e967bOAI: oai:DiVA.org:ltu-4794DiVA: diva2:977668
Note
Validerad; 2006; 20070130 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Hellström, PärÖberg, SvenFredriksson, AndreasHolmgren, Allan
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