About: Valence Ionization of Water Clusters: From Isolated Molecules to Bulk

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The valence photoelectron spectra of water clusters are studied experimentally and by ab initio calculations. The size dependence of the vertical ionization energy of the outermost orbitals is explicitly shown. A shift toward lower values is observed. For small cluster sizes, it can be rationalized as an effect of charge delocalization as the system is becoming more extended. Ionization energies of larger clusters decrease linearly with inverse cluster radius and asymptotically approach the value of liquid water. In the calculations, we apply a reflection principle approach based on sampling a quantum mechanical distribution of different initial-state geometries to clusters. An excellent agreement of peak shapes calculated thus with measured ones is shown. Using additional polarization fields, the extension of this approach to the photoionization of liquid water is demonstrated. Upon deuteration of the water clusters, we experimentally and theoretically find slightly larger absolute values of the vert The valence photoelectron spectra of water clusters are studied experimentally and by ab initio calculations. The size dependence of the vertical ionization energy of the outermost orbitals is explicitly shown. A shift toward lower values is observed. For small cluster sizes, it can be rationalized as an effect of charge delocalization as the system is becoming more extended. Ionization energies of larger clusters decrease linearly with inverse cluster radius and asymptotically approach the value of liquid water. In the calculations, we apply a reflection principle approach based on sampling a quantum mechanical distribution of different initial-state geometries to clusters. An excellent agreement of peak shapes calculated thus with measured ones is shown. Using additional polarization fields, the extension of this approach to the photoionization of liquid water is demonstrated. Upon deuteration of the water clusters, we experimentally and theoretically find slightly larger absolute values of the vert (en)
Title	Valence Ionization of Water Clusters: From Isolated Molecules to Bulk Valence Ionization of Water Clusters: From Isolated Molecules to Bulk (en)
skos:prefLabel	Valence Ionization of Water Clusters: From Isolated Molecules to Bulk Valence Ionization of Water Clusters: From Isolated Molecules to Bulk (en)
skos:notation	RIV/60461373:22340/09:00021846!RIV10-MSM-22340___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ME08086), Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	48
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Slavíček, Petr Ončák, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	348372
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/09:00021846
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	PHOTON ENERGY-RANGE; PHOTOELECTRON-SPECTROSCOPY; ELECTRONIC-STRUCTURE; LIQUID WATER; SYNCHROTRON-RADIATION; ANGULAR-DISTRIBUTIONS; RADICAL-CATION; ARGON CLUSTERS; XE CLUSTERS; GAS-PHASE (en)
http://linked.open.../riv/klicoveSlovo	LIQUID WATER ANGULAR-DISTRIBUTIONS ARGON CLUSTERS PHOTON ENERGY-RANGE XE CLUSTERS GAS-PHASE PHOTOELECTRON-SPECTROSCOPY RADICAL-CATION SYNCHROTRON-RADIATION ELECTRONIC-STRUCTURE
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[96A72AFE34D3]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Photochemical reactions in complex environments: Theoretical study
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Ončák, Milan Slavíček, Petr Hergenhahn, Uwe Barth, Silko Lischke, Toralf Mucke, Melanie Ulrich, Volker
http://linked.open...ain/vavai/riv/wos	000272038000011
http://linked.open...n/vavai/riv/zamer	Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	1089-5639
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	22340

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