Abstract
Low-lying electronic states of Al 2As 2 and its ions are investigated using the complete active space multiconfiguration self-consistent field(CASSCF) method and the density functional theory (DFT:B3LYP). The vibrational frequencies and IR intensities of the electronic states are calculated and presented at the DFT level, which conforms that these states have stable minima at their geometry structures. Results suggest the rhombus structure is the equilibrium geometry for the ground states and most excited states of Al 2As 2 and its ions. The adiabatic ionization potential and other properties of Al 2As 2 are predicted and discussed.
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