Al13H-: hydrogen atom site selectivity and the shell model

Kurzanzeige
dc.contributor.authorGrubisic, Andrej
dc.contributor.authorLi, Xiang
dc.contributor.authorStokes, Sarah T.
dc.contributor.authorVetter, K.
dc.contributor.authorGanteför, Gerd
dc.contributor.authorBowen, K. H.
dc.contributor.authorJena, P.
dc.contributor.authorKiran, B.
dc.contributor.authorBurgert, R.
dc.contributor.authorSchnöckel, H.
dc.date.accessioned2022-07-20T09:10:21Z
dc.date.available2022-07-20T09:10:21Z
dc.date.issued2009-09-28eng
dc.description.abstractUsing a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H−. Photoelectron spectra revealed that Al13H− has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.eng
dc.description.versionpublishedeng
dc.identifier.doi10.1063/1.3234363eng
dc.identifier.pmid19791844eng
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/58094
dc.language.isoengeng
dc.subject.ddc530eng
dc.titleAl13H-: hydrogen atom site selectivity and the shell modeleng
dc.typeJOURNAL_ARTICLEeng
dspace.entity.typePublication
kops.citation.bibtex
@article{Grubisic2009-09-28Al13H-58094,
  year={2009},
  doi={10.1063/1.3234363},
  title={Al13H-: hydrogen atom site selectivity and the shell model},
  number={12},
  volume={131},
  issn={0021-9606},
  journal={The Journal of chemical physics},
  author={Grubisic, Andrej and Li, Xiang and Stokes, Sarah T. and Vetter, K. and Ganteför, Gerd and Bowen, K. H. and Jena, P. and Kiran, B. and Burgert, R. and Schnöckel, H.}
}
kops.citation.iso690GRUBISIC, Andrej, Xiang LI, Sarah T. STOKES, K. VETTER, Gerd GANTEFÖR, K. H. BOWEN, P. JENA, B. KIRAN, R. BURGERT, H. SCHNÖCKEL, 2009. Al13H-: hydrogen atom site selectivity and the shell model. In: The Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363deu
kops.citation.iso690GRUBISIC, Andrej, Xiang LI, Sarah T. STOKES, K. VETTER, Gerd GANTEFÖR, K. H. BOWEN, P. JENA, B. KIRAN, R. BURGERT, H. SCHNÖCKEL, 2009. Al13H-: hydrogen atom site selectivity and the shell model. In: The Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363eng
kops.citation.rdf
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/58094">
    <dc:creator>Burgert, R.</dc:creator>
    <dc:contributor>Grubisic, Andrej</dc:contributor>
    <dc:creator>Bowen, K. H.</dc:creator>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/58094"/>
    <dcterms:issued>2009-09-28</dcterms:issued>
    <dc:creator>Ganteför, Gerd</dc:creator>
    <dc:creator>Kiran, B.</dc:creator>
    <dc:contributor>Ganteför, Gerd</dc:contributor>
    <dc:contributor>Burgert, R.</dc:contributor>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:creator>Stokes, Sarah T.</dc:creator>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2022-07-20T09:10:21Z</dcterms:available>
    <dc:contributor>Vetter, K.</dc:contributor>
    <dc:creator>Grubisic, Andrej</dc:creator>
    <dc:creator>Jena, P.</dc:creator>
    <dc:contributor>Stokes, Sarah T.</dc:contributor>
    <dc:contributor>Schnöckel, H.</dc:contributor>
    <dc:contributor>Li, Xiang</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:contributor>Bowen, K. H.</dc:contributor>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dc:contributor>Jena, P.</dc:contributor>
    <dcterms:title>Al13H-: hydrogen atom site selectivity and the shell model</dcterms:title>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2022-07-20T09:10:21Z</dc:date>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dc:creator>Vetter, K.</dc:creator>
    <dc:creator>Schnöckel, H.</dc:creator>
    <dc:creator>Li, Xiang</dc:creator>
    <dc:contributor>Kiran, B.</dc:contributor>
    <dc:language>eng</dc:language>
    <dcterms:abstract xml:lang="eng">Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H−. Photoelectron spectra revealed that Al13H− has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.</dcterms:abstract>
  </rdf:Description>
</rdf:RDF>
kops.flag.isPeerReviewedtrueeng
kops.flag.knbibliographytrue
kops.sourcefieldThe Journal of chemical physics. American Institute of Physics (AIP). 2009, <b>131</b>(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363deu
kops.sourcefield.plainThe Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363deu
kops.sourcefield.plainThe Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363eng
relation.isAuthorOfPublicationd81f0b28-9ec2-4bdb-b325-21714f128d3c
relation.isAuthorOfPublication.latestForDiscoveryd81f0b28-9ec2-4bdb-b325-21714f128d3c
source.bibliographicInfo.fromPage121103eng
source.bibliographicInfo.issue12eng
source.bibliographicInfo.volume131eng
source.identifier.eissn1089-7690eng
source.identifier.issn0021-9606eng
source.periodicalTitleThe Journal of chemical physicseng
source.publisherAmerican Institute of Physics (AIP)eng

Dateien

Sammlungen

Physik: Publikationen