화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.45, 10424-10437, 2005
Microsolvation of F- in water
Microsolvation of F- in water is studied by ionization and double ionization spectra of (H2O)(1-3)F- 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.