WFRF:(Abu samha M.)
Sökning: WFRF:(Abu samha M.) > (2006-2009) > Lineshapes in carbo...
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02393naa a2200385 4500 | |
| 001 | oai:lup.lub.lu.se:1d04c39e-e8b5-485a-9f7f-99669db2a413 | |
| 003 | SwePub | |
| 008 | 160401s2006 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://lup.lub.lu.se/record/4085092 URI |
| 024 | 7 | a https://doi.org/10.1039/b516905d2 DOI |
| 040 | a (SwePub)lu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Abu-samha, M4 aut |
| 245 | 1 0 | a Lineshapes in carbon 1s photoelectron spectra of methanol clusters |
| 264 | c 2006 | |
| 264 | 1 | b Royal Society of Chemistry (RSC),c 2006 |
| 520 | a 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. | |
| 650 | 7 | a NATURVETENSKAPx Fysik0 (SwePub)1032 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciences0 (SwePub)1032 hsv//eng |
| 700 | 1 | a Borve, KJ4 aut |
| 700 | 1 | a Saethre, LJ4 aut |
| 700 | 1 | a Ohrwall, G4 aut |
| 700 | 1 | a Bergersen, H4 aut |
| 700 | 1 | a Rander, T4 aut |
| 700 | 1 | a Bjorneholm, O4 aut |
| 700 | 1 | a Tchaplyguine, Maximu Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory4 aut0 (Swepub:lu)maxl-mtc |
| 710 | 2 | a Lunds universitetb MAX IV-laboratoriet4 org |
| 773 | 0 | t Physical Chemistry Chemical Physicsd : Royal Society of Chemistry (RSC)g 8:21, s. 2473-2482q 8:21<2473-2482x 1463-9084 |
| 773 | 0 | t Phys. Chem. Chem. Phys.d : Royal Society of Chemistry (RSC)g 8:21, s. 2473-2482q 8:21<2473-2482x 1463-9076 |
| 856 | 4 | u http://dx.doi.org/10.1039/b516905dy FULLTEXT |
| 856 | 4 8 | u https://lup.lub.lu.se/record/408509 |
| 856 | 4 8 | u https://doi.org/10.1039/b516905d |
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