Perturbation Method to Calculate the Interaction Potentials and Electronic Excitation Spectra of Atoms in He Nanodroplets (Articolo in rivista)

Type
Label
  • Perturbation Method to Calculate the Interaction Potentials and Electronic Excitation Spectra of Atoms in He Nanodroplets (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp111157w (literal)
Alternative label
  • Callegari, Carlo; Ancilotto, Francesco (2011)
    Perturbation Method to Calculate the Interaction Potentials and Electronic Excitation Spectra of Atoms in He Nanodroplets
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Callegari, Carlo; Ancilotto, Francesco (literal)
Pagina inizio
  • 6789 (literal)
Pagina fine
  • 6796 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 115 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 25 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Graz University of Technology; University of Padua; CNR IOM Democritos (literal)
Titolo
  • Perturbation Method to Calculate the Interaction Potentials and Electronic Excitation Spectra of Atoms in He Nanodroplets (literal)
Abstract
  • A method is proposed for the calculation of potential energy curves and related electronic excitation spectra of dopant atoms captured in/on He nanodroplets and is applied to alkali metal atoms. The method requires knowledge of the droplet density distribution at equilibrium (here calculated within a bosonic-He density functional approach) and of a set of valence electron orbitals of the bare dopant atom (here calculated by numeric solution of the Schrodinger equation in a suitably parametrized model potential). The electron helium interaction is added as a perturbation, and potential energy curves are obtained by numeric diagonalization of the resulting Hamiltonian as a function of an effective coordinate z(A) (here the distance between the dopant atom and center of mass of the droplet, resulting in a pseudodiatomic potential). Excitation spectra are calculated for Na in the companion paper as the Franck-Condon factors between the nu = 0 vibrational state in the ground electronic state and excited states of the pseudodiatomic molecule. They agree well with available experimental data, even for highly excited states where a more traditional approach fails. (literal)
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