Abstract
The equilibrium geometries, electronic structures and harmonic vibrational frequencies of Al 4As, Al 4As −, Ga 4As and Ga 4As − are studied employing DFT/B3LYP and CCSD(T) methods in conjunction with the 6-311+G(2d) and 6-311+G(2df) one particle basis sets. Neutral Al 4As and Ga 4As possess a C 2v planar trapezoidal geometry. The anions have a C 4v square pyramidal geometry. Electron detachment energies from the ground electronic states of the anions to several states of the neutral are presented and discussed. Adiabatic electron affinities of Al 4As and Ga 4As are computed to be 2.07 and 1.91 eV, respectively, using CCSD(T)//B3LYP level approximation.
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