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Near Edge X-ray Absorption Fine Structure Spectra of Linear n- Alkanes: Variation with Chain Length

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dc.contributor.authorShokatian, Sadegh
dc.contributor.authorUrquhart, Stephen
dc.date.accessioned2019-08-15T17:51:01Z
dc.date.available2019-08-15T17:51:01Z
dc.date.issued2019
dc.description.abstractThe effect of chain length on the carbon 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of linear n-alkanes has been examined with Transition Potential Density Functional Theory (TP-DFT) calculations. Species from propane (C3H8) to n-icosane (n-C20H42) and selected longer chains were examined. This study focuses on the prominent ‘C-H band’ (287 - 288 eV) in these NEXAFS spectra. TP-DFT calculations show that contributions from interior methylene groups (3 or more positions from the chain end) are similar, while contributions from the terminal methyl and the first methylene groups differ. The evolution of the angle dependent and Rydberg-valence mixing with chain length are also examined.en_US
dc.description.sponsorshipNSERCen_US
dc.description.versionPeer Revieweden_US
dc.identifier.citationShokatian, S. & Urquhart, S.G., 2019, Near Edge X-ray Absorption Fine Structure Spectra of Linear n-Alkanes: Variation with Chain Length, Journal of Electron Spectroscopy, in pressen_US
dc.identifier.issn0368-2048
dc.identifier.urihttp://hdl.handle.net/10388/12258
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectNEXAFSen_US
dc.subjectalkanesen_US
dc.subjectDFTen_US
dc.titleNear Edge X-ray Absorption Fine Structure Spectra of Linear n- Alkanes: Variation with Chain Lengthen_US
dc.typeArticleen_US

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