WFRF:(Holmgren Pär)
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- Hellström, PärLuleå tekniska universitet (author)
A theoretical and experimental study of vibrational properties of alkyl xanthates
- Article/chapterEnglish2006
Publisher, publication year, extent ...
- Elsevier BV,2006
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:ltu-4794
- https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-4794URI
- https://doi.org/10.1016/j.saa.2006.01.025DOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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Notes
- Validerad; 2006; 20070130 (ysko)
- 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.
Subject headings and genre
- NATURVETENSKAP Matematik Beräkningsmatematik hsv//swe
- NATURAL SCIENCES Mathematics Computational Mathematics hsv//eng
- NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
- Chemistry of Interfaces
- Gränsytors kemi
Added entries (persons, corporate bodies, meetings, titles ...)
- Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg (author)
- Fredriksson, AndreasLuleå tekniska universitet(Swepub:ltu)anfr (author)
- Holmgren, AllanLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)alho (author)
- Luleå tekniska universitetMatematiska vetenskaper (creator_code:org_t)
Related titles
- In:Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy: Elsevier BV65:3-4, s. 887-8951386-14251873-3557
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