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Chemical and electr...
Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory.
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- Kashtanov, Stepan (författare)
- KTH,Teoretisk kemi
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- Augustson, Andreas (författare)
- Uppsala Universitet
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- Rubensson, Jan-Erik (författare)
- Uppsala Universitet
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- Nordgren, Joseph (författare)
- Uppsala Universitet
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi
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- Guo, Jing. Hua (författare)
- Lawrence Berkeley National Laboratory
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2005
- 2005
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:10
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- initio molecular-dynamics
- neutron-diffraction
- methyl-alcohol
- microwave-spectrum
- room-temperature
- basis-sets
- energy
- approximation
- simulation
- surface
- Theoretical chemistry
- Teoretisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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