Title of article :
Structure and electron detachment energies of and
Archibong، نويسنده , , Edet F. and Mvula، نويسنده , , Eino N.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
The potential energy surfaces of Ga 2 O 3 - and Ga 3 O 2 - are studied at the B3LYP, MP2 and CCSD(T) levels using flexible one-particle basis sets. Ground electronic states of both anions have the C2v kite geometry. Neutral Ga2O3 and Ga3O2 have the C2v ‘V’ geometry. Electron detachment processes from the anions’ ground states to several neutral states are presented and discussed. At the CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(2df) level, the adiabatic electron affinities (AEA) of Ga2O3 and Ga3O2 are computed to be 3.19 and 2.23 eV, respectively.
Journal title :
Chemical Physics Letters