Microsolvation of F- in water.
Microsolvation of F- in water is studied by ionization and double ionization spectra of (H2O)1-3F- calculated by ab initio methods. It is shown that the presence of the fluorine electrons introduces many-body properties in the spectra which cannot be reproduced by the presence of a negative point charge. The increase of the solvation shell increases the complexity in particular of the double ionization spectra. Ionization and double ionization energies slowly increase with continued solvation, and many-body effects in the inner valence spectra become more prominent.
Müller
I B
IB
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. inke.mueller@tc.pci.uni-heidelberg.de
Cederbaum
L S
LS