| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577707 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
The potential energy surfaces of Ga2O3- and Ga3O2- 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 2.23Â eV, respectively.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Edet F. Archibong, Eino N. Mvula,