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Lineshapes in carbo...
Lineshapes in carbon 1s photoelectron spectra of methanol clusters
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Abu-samha, M (författare)
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Borve, KJ (författare)
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Saethre, LJ (författare)
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Ohrwall, G (författare)
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Bergersen, H (författare)
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Rander, T (författare)
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Bjorneholm, O (författare)
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- Tchaplyguine, Maxim (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084. ; 8:21, s. 2473-2482
- Relaterad länk:
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http://dx.doi.org/10...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- A general protocol for theoretical modeling of inner-shell photoelectron spectra of molecular clusters is presented and applied to C1s spectra of oligomers and medium-sized clusters of methanol. The protocol employs molecular dynamics for obtaining cluster geometries and a polarizable force field for computing site-specific chemical shifts in ionization energy and linewidth. Comparisons to spectra computed from first-principle theories are used to establish the accuracy of the proposed force field approach. The model is used to analyze the C1s photoelectron spectrum of medium-sized clusters in terms of surface and bulk contributions. By treating the surface-to-bulk ratio as an adjustable parameter, satisfactory fits are obtained to experimental C1s spectra of a beam of methanol clusters.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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