ABSTRACT:The equilibrium internuclear separations, harmonic frequencies, and potential energy curves (PECs) of the AlH(X 1 R þ ) radical have been investigated using the , 0.18876 cm À1 , and 6.3663 cm À1 , respectively, which almost perfectly conform to the available measurements. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, the total of 26 vibrational states is predicted when the rotational quantum number J is set to equal zero (J ¼ 0) by numerically solving the radial Schrö dinger equation of nuclear motion with the Numerov method. The complete vibrational levels, classical turning points, inertial rotation, and centrifugal distortion constants are determined when J ¼ 0 for the first time, which are in excellent agreement with the available experimental data.