The geometries of the Cl-NH3, Cl-H2O, F-NH3 and F-H2O 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 Cl-NH3, in full accord with our calculations.
|Number of pages||4|
|Journal||Zeitschrift für Physik D Atoms, Molecules and Clusters|
|State||Published - Dec 1994|
- 36.40. + d