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  • Title: Infrared spectra and density functional calculations for M(OH)(2,3) and HOMO molecules and M(OH)2+ cations (M = Y, La).
    Author: Wang X, Andrews L.
    Journal: J Phys Chem A; 2006 Mar 30; 110(12):4157-68. PubMed ID: 16553366.
    Abstract:
    Reactions of laser-ablated Y and La atoms with H2O2 gives the M(OH)2 and M(OH)3 molecules and the HOMO dehydration product, and the cation M(OH)2+ in solid argon. Density functional calculations show that the dihydroxide molecules and cations are bent at the metal center, and the symmetric and antisymmetric O-H stretching modes are both observed in the infrared spectra. The trihydroxide molecules have calculated C(3h) structures characterized by strong antisymmetric O-H and M-O stretching modes. Mulliken charges increase for all product molecules going down the Group 3 family and increase as one, two, and three OH ligands are bonded to the metal center. Evidence is also presented for the Y(OH)4- anion.
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