Cluster model wavefunctions for the alkaline-earth oxides are analyzed to determine the origin of the trend of the chemical shifts of the binding energies, BEs, of the metal core levels. Two cancelling initial states mechanisms in the oxides are responsible for the trend. One is the increase of the BEs for the dication over the neutral atom. The second is the decrease of the free dication BEs due to the Madelung potential of the ionic oxides. The trend given by the sum of these two contributions to the chemical shifts is in full agreement with experiment. These mechanisms are electrostatic and do not involve chemical bonding effects. © 1992.

Chemical shifts of the core-level binding energies for the alkaline-earth oxides / Bagus, P. S.; Pacchioni, G.; Sousa, C.; Minerva, T.; Parmigiani, F.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 196:6(1992), pp. 641-646. [10.1016/0009-2614(92)86008-6]

Chemical shifts of the core-level binding energies for the alkaline-earth oxides

Pacchioni G.;Minerva T.;Parmigiani F.
1992

Abstract

Cluster model wavefunctions for the alkaline-earth oxides are analyzed to determine the origin of the trend of the chemical shifts of the binding energies, BEs, of the metal core levels. Two cancelling initial states mechanisms in the oxides are responsible for the trend. One is the increase of the BEs for the dication over the neutral atom. The second is the decrease of the free dication BEs due to the Madelung potential of the ionic oxides. The trend given by the sum of these two contributions to the chemical shifts is in full agreement with experiment. These mechanisms are electrostatic and do not involve chemical bonding effects. © 1992.
1992
196
6
641
646
Chemical shifts of the core-level binding energies for the alkaline-earth oxides / Bagus, P. S.; Pacchioni, G.; Sousa, C.; Minerva, T.; Parmigiani, F.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 196:6(1992), pp. 641-646. [10.1016/0009-2614(92)86008-6]
Bagus, P. S.; Pacchioni, G.; Sousa, C.; Minerva, T.; Parmigiani, F.
File in questo prodotto:
File Dimensione Formato  
1-s2.0-0009261492860086-main.pdf

Accesso riservato

Tipologia: Versione pubblicata dall'editore
Dimensione 534.51 kB
Formato Adobe PDF
534.51 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1274965
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 55
  • ???jsp.display-item.citation.isi??? 51
social impact