A coupled-cluster analysis of the photoelectron spectrum of FeCl 3-

John D. Watts, Michel Dupuis

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Abstract

Coupled-cluster calculations including effects of connected triple excitations have been performed on the ground state of FeCl3 - and several electronic states of FeCl3. The vertical electron detachment energies closely correspond to the band energies of the photoelectron spectrum recently obtained by Yang et al. [Yang et al. J. chem. Phys., 119, 8311 (2003).], and thus provide a possible assignment of the spectrum.

Original languageEnglish
Pages (from-to)2223-2227
Number of pages5
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
Publication statusPublished - Aug 10 2005

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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