A computational study on electronic structures of GenF− and GenF (n=3–6) clusters by density functional theory

The geometrical parameters, the total bonding energies, electron affinities, fragmentation energies and Mulliken populations of GenF and GenF− (n=3–6) were studied by density functional theory at the level of STO-3ξ with polarization(s) employing the local functional approximation for the exchange-correlation energy. Good agreement with experimental electron affinities of GenF (n=2–6) clusters was found. The theoretical results on anions are also reported.