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dc.contributor.authorYin, Zhong
dc.contributor.authorInhester, Ludger
dc.contributor.authorVeedu, Sreevidya Thekku
dc.contributor.authorQuevedo, Wilson
dc.contributor.authorPietzsch, Annette
dc.contributor.authorWernet, Philippe
dc.contributor.authorGroenhof, Gerrit
dc.contributor.authorFoehlisch, Alexander
dc.contributor.authorGrubmüller, Helmut
dc.contributor.authorTechert, Simone
dc.date.accessioned2017-09-11T10:59:47Z
dc.date.available2018-07-25T21:35:37Z
dc.date.issued2017
dc.identifier.citationYin, Z., Inhester, L., Veedu, S. T., Quevedo, W., Pietzsch, A., Wernet, P., . . . Techert, S. (2017). Cationic and Anionic Impact on the Electronic Structure of Liquid Water. <em>Journal of Physical Chemistry Letters</em>, 8 (16), 3759-3764. <a href="https://doi.org/10.1021/acs.jpclett.7b01392">doi:10.1021/acs.jpclett.7b01392</a>
dc.identifier.otherTUTKAID_74552
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/55310
dc.description.abstractHydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physicochemical properties are quite different from those of bulk water and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water–ion interaction in a MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs significantly from that of bulk water. Ion-specific effects are identified by fingerprint features in the water X-ray emission spectra. While Mg2+ ions cause a bathochromic shift of the water lone pair orbital, the 3p orbital of the Cl– ions causes an additional peak in the water emission spectrum at around 528 eV.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry Letters
dc.subject.otherliquid water
dc.subject.otherelectronic structure
dc.subject.otherhydration cells
dc.subject.otherions
dc.titleCationic and Anionic Impact on the Electronic Structure of Liquid Water
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201708303611
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-08-30T09:15:04Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange3759-3764
dc.relation.issn1948-7185
dc.relation.volume8
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1021/acs.jpclett.7b01392


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