Navigation überspringen
Universitätsbibliothek Heidelberg
Status: Bibliographieeintrag

Verfügbarkeit
Standort: ---
Exemplare: ---
heiBIB
 Online-Ressource
Verfasst von:Tashiro, Motomichi [VerfasserIn]   i
 Ehara, Masahiro [VerfasserIn]   i
 Fukuzawa, Hironobu [VerfasserIn]   i
 Ueda, Kiyoshi [VerfasserIn]   i
 Buth, Christian [VerfasserIn]   i
 Kryzhevoi, Nikolai V. [VerfasserIn]   i
 Cederbaum, Lorenz S. [VerfasserIn]   i
Titel:Molecular double core hole electron spectroscopy for chemical analysis
Verf.angabe:Motomichi Tashiro, Masahiro Ehara, Hironobu Fukuzawa, Kiyoshi Ueda, Christian Buth, Nikolai V. Kryzhevoi, and Lorenz S. Cederbaum
E-Jahr:2010
Jahr:May 11 2010
Umfang:11 S.
Fussnoten:Gesehen am 15.09.2023
Titel Quelle:Enthalten in: The journal of chemical physics
Ort Quelle:Melville, NY : American Institute of Physics, 1933
Jahr Quelle:2010
Band/Heft Quelle:132(2010), 18, Artikel-ID 184302, Seite 1-11
ISSN Quelle:1089-7690
Abstract:We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy. The creation of deep single and double core vacancies induces significant reorganization of valence electrons. The corresponding relaxation energies and the interatomic relaxation energies are evaluated by complete active space self-consistent field (CASSCF) calculations. We propose a method on how to experimentally extract these quantities by the measurement of single ionization potentials (IPs) and double core hole ionization potentials (DIPs). The influence of the chemical environment on these DIPs is also discussed for states with two holes at the same atomic site and states with two holes at two different atomic sites. Electron density difference between the ground and double core hole states clearly shows the relaxations accompanying the double core hole ionization. The effect is also compared to the sensitivity of single core hole IPs arising in single core hole electron spectroscopy. We have demonstrated the method for a representative set of small molecules LiF, BeO, BF, CO, N2, C2H2, C2H4, C2H6, CO2, and N2O. The scalar relativistic effect on IPs and on DIPs are briefly addressed.
DOI:doi:10.1063/1.3408251
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext: https://doi.org/10.1063/1.3408251
 DOI: https://doi.org/10.1063/1.3408251
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1859687830
Verknüpfungen:→ Zeitschrift

Permanenter Link auf diesen Titel (bookmarkfähig):  https://katalog.ub.uni-heidelberg.de/titel/69122047   QR-Code
zum Seitenanfang