Show simple item record

dc.contributor.authorInhester, Ludger
dc.contributor.authorGroenhof, Gerrit
dc.contributor.authorGrubmüller, Helmut
dc.date.accessioned2016-02-05T11:56:20Z
dc.date.available2016-02-05T11:56:20Z
dc.date.issued2013
dc.identifier.citationInhester, L., Groenhof, G., & Grubmüller, H. (2013). Core hole screening and decay rates of double core ionized first row hydrides. <em>Journal of Chemical Physics</em>, 138 (16), 164304. <a href="http://dx.doi.org/10.1063/1.4801660">doi:10.1063/1.4801660</a>
dc.identifier.otherTUTKAID_58991
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/48652
dc.description.abstractBecause of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single K-shell vacancies, markedly exceeding the expected factor of two. This enhancement is attributed to the screening effects induced by the core hole. We propose a simple model, which is able to predict core hole decay rates in molecules with low Z elements based on the electron density in the vicinity of the core hole.
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of Chemical Physics
dc.subject.otherMOLECULAR AUGER-SPECTRA
dc.subject.otherINNER-SHELL LIFETIMES
dc.subject.otherPHOTOELECTRON-SPECTRUM
dc.subject.otherFLUORESCENCE YIELDS
dc.subject.otherLINE-SHAPES
dc.subject.otherMETHANE
dc.subject.otherATOMS
dc.subject.otherSTATE
dc.subject.otherWATER
dc.subject.otherNEON
dc.titleCore hole screening and decay rates of double core ionized first row hydrides
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201602041448
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2016-02-04T13:15:05Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange164304
dc.relation.issn0021-9606
dc.relation.volume138
dc.type.versionpublishedVersion
dc.rights.copyright© 2013 AIP Publishing LLC. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1063/1.4801660


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record