The structural properties of the stable configuration, and of one metastable configuration, of a complex that was formed from two H atoms and an As antisite (AsGa) were predicted by using  ab initio  pseudopotential calculations. The calculated vibrational frequencies of the H local modes were compared with the results of far-infrared measurements. The latter revealed 2 close H stretching frequencies that were related to the formation of a H-AsGa complex. The metastable configuration was characterized by similar H bonding patterns, which accounted for the closeness of the measured frequencies. The stable configuration exhibited various H bonding patterns. However, these patterns led to an accidental degeneracy of the H stretching frequencies which could also explain the experimental findings.

A.A.Bonapasta: Physical Review B, 1996, 54[11], 7618-21