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Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Uppsala Universitet.
Uppsala Universitet.
Uppsala Universitet.
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, no 10Article in journal (Refereed) Published
Abstract [en]

We have applied x-ray emission spectroscopy and density functional theory (DFT) to study the chemical and electronic structures of liquid methanol. The x-ray emission spectra at carbon and oxygen K edges of methanol in different hydrogen-bonded clusters are simulated. It is shown that hydrogen bonding strongly influences the spectral profile of O K emission, but not the C K emission. The methanol chain and ring conformations show a distinct difference in their electronic structures. The molecular orbitals of chains are strongly localized, whereas for the ring structures they show strong delocalization characteristics and behaviorlike covalent pi orbitals in a conjugated system. A comparison of experimental spectra and DFT calculations suggests that liquid methanol comprises combinations of rings and chains of methanol molecules linked with hydrogen bonds and is dominated by structures with the size of six and eight molecules.

Place, publisher, year, edition, pages
2005. Vol. 71, no 10
Keyword [en]
initio molecular-dynamics, neutron-diffraction, methyl-alcohol, microwave-spectrum, room-temperature, basis-sets, energy, approximation, simulation, surface
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-14650DOI: 10.1103/PhysRevB.71.104205ISI: 000228065400028Scopus ID: 2-s2.0-20344369545OAI: oai:DiVA.org:kth-14650DiVA: diva2:332691
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Theoretical modeling of X-ray spectroscopy of liquids
Open this publication in new window or tab >>Theoretical modeling of X-ray spectroscopy of liquids
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2005. viii, 47 p.
Keyword
Theoretical chemistry, Teoretisk kemi
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-187 (URN)91-7178-021-1 (ISBN)
Public defence
2005-05-13, FA32, AlbaNova, 13:00
Opponent
Supervisors
Note
QC 20101101Available from: 2005-05-10 Created: 2005-05-10 Last updated: 2011-11-23Bibliographically approved

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Ågren, HansLuo, Yi

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