A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+ (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+ (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/b902263e (literal)

Alternative label

• R. Coates; M. Coreno; M. de Simone; J.C. Green; N. Kaltsoyannis; A. Kerridge; N. Narband; A. Sella (2009)
  A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+
  in Dalton transactions (2003. Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• R. Coates; M. Coreno; M. de Simone; J.C. Green; N. Kaltsoyannis; A. Kerridge; N. Narband; A. Sella (literal)

Pagina inizio

• 5943 (literal)

Pagina fine

• 5953 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 30 (literal)

Rivista

• Dalton transactions (Rivista)

Note

• ISI Web of Science (WOS) (literal)
• Google Scholar (literal)
• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ CNR-IMIP, GasPhase Beamline@Elettra and Monterotondo, 00016 Roma, Italy Laboratorio Nazionale TASC, INFM-CNR, 34012 Trieste, Italy Department of Chemistry, Oxford University, South Parks Road, Oxford, UK OX1 3QR (literal)

Titolo

• A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+ (literal)

Abstract

• The electronic states of CeCp3+ have been studied experimentally by variable photon energy photoelectron spectroscopy, and computationally using multi-configurational ab initio methods. Relative partial photoionisation cross section and branching ratio data are presented to confirm our previous conclusion that bands A and D in the valence photoelectron spectrum, despite their 3.2 eV separation, are produced by ionization of the single 4f electron of CeCp3 [M. Coreno, M. de Simone, J. C. Green, N. Kaltsoyannis, N. Narband and A. Sella, Chem. Phys. Lett., 432, 2006, 17]. The origin of this effect is probed using the CASSCF/CASPT2 approach. While configurations based on the canonical CASSCF orbitals are found to be an unreliable description of the ground and excited states of CeCp3+, the state-specific natural orbitals and their occupations yield greater insight, allowing us to characterize ion states in terms of the presence or otherwise of a Ce 4f-localised electron. Neither the CeCp3+ ground state (assigned to band A), and two excited states (1A? and 1A?, associated with band D), possess such a metal-based electron, as expected of f ionization. The 1A? and 1A?? states differ from the ground state in having a significant Ce 5d population, arising from Cp -> Ce charge transfer, which accompanies f ionization, and which is responsible for the energetic separation of bands A and D in the valence photoelectron spectrum. (literal)

Prodotto di

• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• MD.P06.016.002 Sistemi a bassa densita' e nanostrutture in fase gassosa (MD.P06.016.004) (Modulo)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)

Autore CNR

• MARCELLO CORENO (Unità di personale interno)
• MONICA DE SIMONE (Persona)

Incoming links:

Prodotto

• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• MD.P06.016.002 Sistemi a bassa densita' e nanostrutture in fase gassosa (MD.P06.016.004) (Modulo)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)

Autore CNR di

• MARCELLO CORENO (Unità di personale interno)
• MONICA DE SIMONE (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Dalton transactions (Rivista)