Matrix-isolation Fourier transform infrared and theoretical studies of laser-ablated Sc atom reactions with water molecules

Laser-ablated Sc atoms have been reacted with water molecules during conden sation with argon at 11 K. In agreement with previous thermal atom reaction s, absorptions at 1482.6 and 713.0 cm(-1) are assigned to the HScOH molecul e formed via an insertion reaction. Photolysis of the HScOH produces the me tal monoxide ScO. In addition, new absorption at 765.6 cm(-1) is also obser ved and is assigned to the ScOH molecule. The ScOH molecule undergoes photo induced rearrangement to the HScO molecule, which is characterized by Sc-II and Sc-O stretching vibrations at 1391.1 and 922.3 cm(-1). Density functio nal theoretical calculations have been performed for the aforementioned spe cies, and important transition states on the reaction paths have been obtai ned.