Intramolecular structure and energetics in supercooled water down to 255 K

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dc.contributor.author Lehmkuehler, Felix
dc.contributor.author Forov, Yury
dc.contributor.author Buening, Thomas
dc.contributor.author Sahle, Christoph J.
dc.contributor.author Steinke, Ingo
dc.contributor.author Julius, Karin
dc.contributor.author Buslaps, Thomas
dc.contributor.author Tolan, Metin
dc.contributor.author Hakala, Mikko
dc.contributor.author Sternemann, Christian
dc.date.accessioned 2017-09-20T13:36:00Z
dc.date.available 2017-09-20T13:36:00Z
dc.date.issued 2016-03-07
dc.identifier.citation Lehmkuehler , F , Forov , Y , Buening , T , Sahle , C J , Steinke , I , Julius , K , Buslaps , T , Tolan , M , Hakala , M & Sternemann , C 2016 , ' Intramolecular structure and energetics in supercooled water down to 255 K ' , Physical Chemistry Chemical Physics , vol. 18 , no. 9 , pp. 6925-6930 . https://doi.org/10.1039/c5cp07721d
dc.identifier.other PURE: 61200098
dc.identifier.other PURE UUID: c56e7c67-1f95-4b3c-9f3b-fb4b5413053e
dc.identifier.other WOS: 000371139400060
dc.identifier.other Scopus: 84959205801
dc.identifier.uri http://hdl.handle.net/10138/224394
dc.description.abstract We studied the structure and energetics of supercooled water by means of X-ray Raman and Compton scattering. Under supercooled conditions down to 255 K, the oxygen K-edge measured by X-ray Raman scattering suggests an increase of tetrahedral order similar to the conventional temperature effect observed in non-supercooled water. Compton profile differences indicate contributions beyond the theoretically predicted temperature effect and provide a deeper insight into local structural changes. These contributions suggest a decrease of the electron mean kinetic energy by 3.3 +/- 0.7 kJ (mol K)(-1) that cannot be modeled within established water models. Our surprising results emphasize the need for water models that capture in detail the intramolecular structural changes and quantum effects to explain this complex liquid. en
dc.format.extent 6
dc.language.iso eng
dc.relation.ispartof Physical Chemistry Chemical Physics
dc.rights cc_by
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject HYDROGEN-BOND NETWORK
dc.subject LIQUID WATER
dc.subject RAMAN-SCATTERING
dc.subject TETRAHYDROFURAN CLATHRATE
dc.subject TEMPERATURE-DEPENDENCE
dc.subject HEAT-CAPACITY
dc.subject EDGE SPECTRUM
dc.subject ICE
dc.subject AMBIENT
dc.subject 116 Chemical sciences
dc.subject 114 Physical sciences
dc.title Intramolecular structure and energetics in supercooled water down to 255 K en
dc.type Article
dc.contributor.organization Department of Physics
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1039/c5cp07721d
dc.relation.issn 1463-9076
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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