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The energy positions and wave function shapes of the ground and excited states of impurities, including resonance states, are studied using the expansion of the impurity wave function in basis functions. The structures under study are rectangular GaAs/AlGaAs quantum wells with four different widths. In all cases, the impurity binding energy (relative to the corresponding sub-band) has a maximum at or near the center of the quantum well, decreases as the heterointerface is approached, and apparently has a limit of 0 if the impurity moves deeper into the barrier. If the impurity moves away from the center of the quantum well, then the "center of mass" of the electron charge of non-resonant impurity states follows the impurity atom, and the "center of mass" of the electron charge of the resonant impurity states moves away from it. The effect is more pronounced for the ground and first resonance states for wider quantum wells, and the shifts reach a maximum when the impurity atom is positioned near the midpoint of the path between the quantum well center and the heterointerface. [ABSTRACT FROM AUTHOR]