title: Infrared spectra and density functional calculations for the Sc(OH)2,3 and HOScO molecules and the Sc(OH)2+ cation in solid argon.
abstract: Reactions of laser-ablated Sc atoms with H2O2 molecules or H2 and O2 mixtures in excess solid argon gives four major new products, which are identified from concentration dependence, isotopic substitution, the effect of electron trap doping, and comparison to frequencies calculated by the B3LYP density functional. These are the Sc(OH)3 trihydroxide, the Sc(OH)2 dihydroxide, the Sc(OH)2+ cation, and the trihydroxide anhydride HOScO molecule. The Sc(OH)2+ cation forms a complex in solid argon that is effectively modeled by calculations for the [(Ar)4Sc(OH)2]+ cation including frequency shifts between the neutral and cation dihydroxides. Finally, the Sc(OH)4- anion is detected in H2O2 experiments.
authors.affiliation: Department of Chemistry, University of Virginia, McCormick Road, P.O. Box 400319, Charlottesville, Virginia 22904-4319, USA.
authors.forename: Xuefeng
authors.initials: X
authors.lastname: Wang
authors.forename: Lester
authors.initials: L
authors.lastname: Andrews