The ClNH3, ClH2O, FNH3 and FH2O clusters and their photoelectron spectra

  • Uzi Kaldor
Conference paper


The geometries of the ClNH3, ClH2O, FNH3 and FH2O clusters are optimized using the coupled cluster method. The four lowest ionization potentials are then calculated, leading to the ground and low excited states of the neutral species. The first three IPs describe ionization from the external p state of the halogen atom, whereas the fourth corresponds to ionization from the NH3 or H2O moiety, leading to charge transfer complexes. These complexes were recently observed in the photoelectron spectrum of ClNH3, in full accord with our calculations.


Photoelectron Spectrum Halogen Atom Charge Transfer Complex Couple Cluster Method Excitation Operator 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1995

Authors and Affiliations

  • Uzi Kaldor
    • 1
  1. 1.School of ChemistryTel Aviv UniversityTel AvivIsrael

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