Abstract
Density functional theory (DFT:B3LYP) and complete active space multiconfiguration self-consistent field (CASSCF) calculations are performed on the low-lying electronic states of AlAs 2, Al 2As, and their ions. The optimized geometries of the electronic states of these clusters at the DFT level are found to be close to the results at the CASSCF level. On the basis of our computed results, the adiabatic ionization potentials, and the ground states of AlAs 2, Al 2As, and their ions are evaluated and discussed.
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