About: Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

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About: Snowballs, quantum solvation and coordination: lead ions inside small helium droplets Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Ab initio calculations are used to construct an analytical many-body potential for Pb2+ He-n and Pb+ He-n clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n = 1 to n = 16 obtained from explicit ab initio calculations and found in a previous search for ultrahigh coordination numbers. Ground state energies and structures obtained by accurate diffusion quantum Monte Carlo calculations are used to investigate if quantum effects qualitatively affect the formation of coordination shells. For Pb2+ doped clusters a first solvation shell is closed at n = 12 and gradually softened by additional helium atoms which start to form a distinct second shell only at n = 16. Spin-orbit coupling profoundly influences the structure of Pb+ He-n clusters and causes a gradual structural evolution without pronounced solvation shells. Ab initio calculations are used to construct an analytical many-body potential for Pb2+ He-n and Pb+ He-n clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n = 1 to n = 16 obtained from explicit ab initio calculations and found in a previous search for ultrahigh coordination numbers. Ground state energies and structures obtained by accurate diffusion quantum Monte Carlo calculations are used to investigate if quantum effects qualitatively affect the formation of coordination shells. For Pb2+ doped clusters a first solvation shell is closed at n = 12 and gradually softened by additional helium atoms which start to form a distinct second shell only at n = 16. Spin-orbit coupling profoundly influences the structure of Pb+ He-n clusters and causes a gradual structural evolution without pronounced solvation shells. (en)
Title	Snowballs, quantum solvation and coordination: lead ions inside small helium droplets Snowballs, quantum solvation and coordination: lead ions inside small helium droplets (en)
skos:prefLabel	Snowballs, quantum solvation and coordination: lead ions inside small helium droplets Snowballs, quantum solvation and coordination: lead ions inside small helium droplets (en)
skos:notation	RIV/60461373:22340/10:00023524!RIV11-MSM-22340___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Slavíček, Petr
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	288084
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/10:00023524
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	POTENTIAL-ENERGY SURFACES; MONTE-CARLO ALGORITHMS; LIQUID-HELIUM; METAL-CLUSTERS; MOLECULES; CHEMISTRY; HE-4; SPECTROSCOPY; NANODROPLETS; SIMULATION (en)
http://linked.open.../riv/klicoveSlovo	CHEMISTRY SPECTROSCOPY SIMULATION MOLECULES HE-4 LIQUID-HELIUM METAL-CLUSTERS MONTE-CARLO ALGORITHMS NANODROPLETS POTENTIAL-ENERGY SURFACES
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[5C4B42639D28]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Slavíček, Petr Lewerenz, Marius
http://linked.open...ain/vavai/riv/wos	000273863300015
http://linked.open...n/vavai/riv/zamer	Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	1463-9076
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	22340

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