BX4- and AlX4- superhalogen anions (X = F, Cl, Br): an ab initio study.
The vertical electron detachment energies (VDEs) of 30 MX 4 (-) (M = B, Al; X = F, Cl, Br) anions were calculated at the OVGF level with the 6-311+G(3df) basis sets. The largest vertical electron binding energy was found for the AlF 4 (-) system (9.789 eV). The strong VDE dependence on the symmetry of the species, ligand type, ligand-central atom distance, and bonding/nonbonding/antibonding character of the highest occupied molecular orbital was observed and discussed.
Sikorska
Celina
C
Department of Chemistry, University of Gdańsk, Sobieskiego 18, Gdańsk, Poland.
Smuczyńska
Sylwia
S
Skurski
Piotr
P
Anusiewicz
Iwona
I