Structure and stability of BF3∗F and AlF3∗F superhalogens

Structure and stability of BF4, AlF4, BF4− and AlF4− are studied at the MBPT(4) and CCSD(T) levels of theory. AlF4 is confirmed to have a configuration of an adduct type, which is stable by 5.8 kcal/mol towards AlF3+F. BF4 has to be considered rather as a Van der Waals complex which is bound by 1.6 kcal/mol. BF3∗F and AlF3∗F possess very high adiabatic electron affinities of 6.75 and 7.93 eV, respectively, and are superhalogens. We computed the adiabatic electron affinities of BF3 and AlF3 to be −0.76 and 0.90 eV, respectively, which indicates that BF3− is metastable.