About: Photoabsorption spectrum of helium trimer cation

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Photoabsorption spectrum of helium trimer cation - Theoretical modeling Goto Sponge Distinct Permalink

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

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The photoabsorption spectrum of He-3(+) is calculated for two semiempirical models of intracluster interactions and compared with available experimental data reported in the middle UV range [H. Haberland and B. von Issendorff, J. Chem. Phys. 102, 8773 (1995)]. Nuclear delocalization effects are investigated via several approaches comprising quantum samplings using either exact or approximate (harmonic) nuclear wavefunctions, as well as classical samplings based on the Monte Carlo methodology. Good agreement with the experiment is achieved for the model by Knowles et al. [Mol. Phys. 85, 243 (1995); Mol. Phys. 87, 827 (1996)] whereas the model by Calvo et al. [J. Chem. Phys. 135, 124308 (2011)] exhibits non-negligible deviations from the experiment. Predictions of far UV absorption spectrum of He-3(+), for which no experimental data are presently available, are reported for both models and compared to each other as well as to the photoabsorption spectrum of He-2(+). A simple semiempirical point-charge approximation for calculating transition probabilities is shown to perform well for He-3(+). The photoabsorption spectrum of He-3(+) is calculated for two semiempirical models of intracluster interactions and compared with available experimental data reported in the middle UV range [H. Haberland and B. von Issendorff, J. Chem. Phys. 102, 8773 (1995)]. Nuclear delocalization effects are investigated via several approaches comprising quantum samplings using either exact or approximate (harmonic) nuclear wavefunctions, as well as classical samplings based on the Monte Carlo methodology. Good agreement with the experiment is achieved for the model by Knowles et al. [Mol. Phys. 85, 243 (1995); Mol. Phys. 87, 827 (1996)] whereas the model by Calvo et al. [J. Chem. Phys. 135, 124308 (2011)] exhibits non-negligible deviations from the experiment. Predictions of far UV absorption spectrum of He-3(+), for which no experimental data are presently available, are reported for both models and compared to each other as well as to the photoabsorption spectrum of He-2(+). A simple semiempirical point-charge approximation for calculating transition probabilities is shown to perform well for He-3(+). (en)
Title	Photoabsorption spectrum of helium trimer cation - Theoretical modeling Photoabsorption spectrum of helium trimer cation - Theoretical modeling (en)
skos:prefLabel	Photoabsorption spectrum of helium trimer cation - Theoretical modeling Photoabsorption spectrum of helium trimer cation - Theoretical modeling (en)
skos:notation	RIV/61989100:27740/13:86087746!RIV14-MSM-27740___
http://linked.open...avai/predkladatel	IT4Innovations
http://linked.open...avai/riv/aktivita	I P Z
http://linked.open...avai/riv/aktivity	I, P(7AMB12FR026), P(ED1.1.00/02.0070), P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(EE2.3.20.0058), P(LM2011033), Z(MSM6198910027)
http://linked.open...iv/cisloPeriodika	20
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Kalus, René
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 báňská - Technická univerzita Ostrava / IT4Innovations
http://linked.open...dnocenehoVysledku	96073
http://linked.open...ai/riv/idVysledku	RIV/61989100:27740/13:86087746
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	solvation; ar-n(+); photodissociation; ar-3(+); excited states; triatomic systems; molecular dynamics; gas ionic clusters; ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	ar-3(+) ar-n(+) gas ionic clusters triatomic systems solvation ab initio calculations molecular dynamics excited states photodissociation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[219D1C9AD3B0]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	The support of the participation in the PRACE initiative and the access of the academic community and the industry of the Czech Republic to HPC resources at the European level IT4Innovations Centre of Excellence Regional Centre of Advanced Technologies and Materials Research team development of the Regional Centre of Advanced Technologies and Materials Adsorption properties of graphene Integration of Regional Centre of Advanced Technologies and Materials into International Networks of Nanotechnological and Optical Research.
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	139
http://linked.open...iv/tvurceVysledku	Paidarová, Ivana Karlický, František Gadéa, Florent Xavier Kalus, René Lepetit, Bruno
http://linked.open...ain/vavai/riv/wos	000327717000024
http://linked.open...n/vavai/riv/zamer	Výpočetně náročné počítačové simulace a optimalizace
issn	0021-9606
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4832736
http://localhost/t...ganizacniJednotka	27740

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software