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Temperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues

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dc.contributor.authorAnand, Ruhisha
dc.contributor.authorShokatian, Sadegh
dc.contributor.authorArthur, Zachary
dc.contributor.authorRegier, Tom
dc.contributor.authorUrquhart, Stephen G.
dc.date.accessioned2025-06-28T16:25:15Z
dc.date.available2025-06-28T16:25:15Z
dc.date.issued2025-06-25
dc.description.abstractThis paper examines the temperature dependence of the Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of protonated and deuterated n-hexacontane isotopologues. We observe a distinctive low-energy broadening in the characteristic C-H band with a change from cryogenic to ambient sample temperature. We model this temperature dependence with DFT simulations of the NEXAFS spectra, calculated for geometries obtained from ab initio molecular dynamics simulations. Our results show that thermally populated nuclear motion leads to peak broadening as the sample temperature increases, but that this nuclear motion broadening has significant overlap with vibronic transitions. An improved understanding of thermal broadening mechanisms is essential for the use of NEXAFS spectroscopy for chemical microanalysis, particularly where cryogenic cooling is used to reduce radiation damage.
dc.description.sponsorshipNSERC (Canada)
dc.description.versionPeer Reviewed
dc.identifier.citationRuhisha Anand, Sadegh Shokatian, Zachary Arthur, Tom Regier, Stephen Urquhart; Temperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues. J. Chem. Phys. 28 June 2025; 162 (24): 244303. https://doi.org/10.1063/5.0274763
dc.identifier.doi10.1063/5.0274763
dc.identifier.urihttps://hdl.handle.net/10388/17042
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.rightsAttribution-NonCommercial-NoDerivs 2.5 Canadaen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.5/ca/
dc.subjectNEXAFS, temperature dependence, molecular dynamics
dc.titleTemperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues

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