Electronic structure of XYZ−trihalide anions (X,Y, Z = Cl,Br, I)

The electronic structures of the Cl₃ ^–, Br₃ ^–, I₃ ^–, BrCl₂ ^–, BrI₂ ^–, BrICl^–, and BrII^– anions were calculated using the discrete variational X method. These calculations showed that the adiabatic electron affinity (EA) of the corresponding trihalogen molecules is close to the vertical EA and first vertical ionization potential (IP) of the corresponding singly charged anions. The calculated first IP of all these anions are rather similar (3.3–3.8 eV). Thus, these trihalides may be considered weak superhalogens.Branch of the Institute of Chemical Physics, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 5, pp. 41–47, September–October, 1989.