Potential energy surfaces for the Ga2As + Cl etching reaction

Potential energy surfaces for the Ga2As + Cl reaction are computed to model halogen-etching reactions of III–V semiconductors. The complete active space self-consistent field followed by multi-reference singles and doubles configuration interaction methods was used to compute the potential energy surfaces. Our studies reveal two low-lying bound minima with substantially different geometries for the Ga2AsCl product.