We optimized the geometries of the ground-(S0) and excited-state (S1 to S3) minima and the S3/S2 and S2/S1 intersections of 6-and 7-AIH + . The results are shown in Table and At the ground state minimum of both the molecules, S3 is a bright state with ππ* character. At the S3 minimum, the energy gap to S2 is 0.58 eV for 6-AIH + and 0.71 eV for 7-AIH + . After populating S2, both molecules should relax toward the S2 minimum. There, the energy gap to S1 is 0.36 eV for 6-AIH + and 0.24 eV for 7-AIH + . At the S1 minimum, the energy gaps to S0 are 3.32 and 2.75 eV for 6-and 7-AIH + , respectively. The S3/S2 intersection is about 2 eV higher than the S3 minimum in 6-AIH + , but only 0.5 eV higher in 7-AIH + . In S2, the S2/S1 intersection is 0.3 eV above the S2 minimum in 6-AIH + and only 0.02 eV in 7-AIH + .