Journal of Physical Chemistry A, Vol.109, No.14, 3257-3261, 2005
Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2
Calculations are performed to establish the ground electronic states of RbO2+, CsO2+, and FrO2. In the case of the cations, both linear and C-2 nu orientations were considered; for FrO2, the two lowest electronic states, (2)A(2) and B-2(2), were considered in C-2 nu symmetry. In addition, calculations were also performed on the (X) over tilde (2)A(2) ground states of RbO2 and CsO2 to derive ionization energies. Binding energies and heats of formation are also derived. The bonding in FrO2 is found to be less ionic than that of RbO2 and CsO2.