Reactions of laser-ablated Y and La atoms with H2O infrared spectra and density functional calculations of the HMO, HMOH and M(OH)(2) molecules in solid argon

Reactions of laser-ablated Y and La atoms with water molecules have been st udied using matrix-isolation FTIR spectroscopy and density functional calcu lations. The reaction products were identified based on isotope labeled exp eriments and density functional calculations. For both Y and La atom reacti ons with H2O, the major reaction products are the HMOH, MO and M(OH)(2) (M = Y and La) molecules. In addition, HMO and HM(OH)(2) Were produced on matr ix sample annealing or UV broadband photolysis. Evidence is also presented for the formation of the HYOH+ species. The potential energy surfaces for t he Y, La + H2O reactions have been calculated to interpret the reaction mec hanisms. (C) 2001 Elsevier Science BN. All rights reserved.