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

Abstract

Reactions of laser-ablated Y and La atoms with water molecules have been studied using matrix-isolation FTIR spectroscopy and density functional calculations. The reaction products were identified based on isotope labeled experiments and density functional calculations. For both Y and La atom reactions with H 2O, 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 matrix sample annealing or UV broadband photolysis. Evidence is also presented for the formation of the HYOH + species. The potential energy surfaces for the Y, La+H 2O reactions have been calculated to interpret the reaction mechanisms.