Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes (Articolo in rivista)

Type

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

Label

• Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes (Articolo in rivista) (literal)

Anno

• 2002-01-01T00:00:00+01:00 (literal)

Alternative label

• Salek P., Carravetta V., Gel'-Mukhanov F., Agren H. (2002)
  Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes
  
  (literal)

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

• Salek P., Carravetta V., Gel'-Mukhanov F., Agren H. (literal)

Pagina inizio

• 629 (literal)

Pagina fine

• 645 (literal)

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

• 116 (literal)

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

• Molecular Modeling Lab (literal)

Note

• ISI Web of Science (WOS) (literal)

Titolo

• Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes (literal)

Abstract

• We present theory and computational method for analyzing dissociative resonant photoemission from first principles. Particular emphasis is devoted to the conditions for observing so-called atomic peaks and atomic holes. The atomic peaks are connected with photoemission following resonant excitation to dissociative core excited states which show signals from scattering channels involving the dissociation (atomic) fragments in addition to those involving the compound molecule. The holes are the results of continuum-continuum interference effects between these two, atomic and molecular, channels which may act destructively under certain conditions. We apply a novel electronic structure method to compute the transition moments for the resonant and direct photoemission channels including their dependence on internuclear distances and their interference. The relevant matrix elements involving the photoelectron are obtained using similar techniques for the two types of channels, with the scattered electron wave in each case being determined in the full molecular anisotropic potential. A study of resonant photoemission through the core excited sigma* states (literal)

Prodotto di

• Dinamica dei processi atomici e molecolari (MD.P03.029.001) (Modulo)
• Institute for chemical and physical processes (IPCF) (Istituto)

Autore CNR

• VINCENZO CARRAVETTA (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute for chemical and physical processes (IPCF) (Istituto)
• Dinamica dei processi atomici e molecolari (MD.P03.029.001) (Modulo)

Autore CNR di

• VINCENZO CARRAVETTA (Unità di personale interno)

Insieme di parole chiave di

• Parole chiave di "Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes" (Insieme di parole chiave)