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Title: Threshold ionization, structural isomers, and electronic states of M{sub 2}O{sub 2} (M = Sc, Y, and La)

M{sub 2}O{sub 2} (M = Sc, Y, and La) were synthesized in a pulsed laser-vaporization molecular beam source and studied by mass-analyzed threshold ionization (MATI) spectroscopy and ab initio calculations. Adiabatic ionization energies (AIEs) and several vibrational frequencies were measured accurately for the first time from the MATI spectra. Six possible structural isomers of M{sub 2}O{sub 2} were considered in the calculations and the three converged structures were used in the spectral analysis. A planar cyclic structure in D{sub 2h} point group was predicted to be the most stable one by the theory and observed by the experiment. The cyclic structure is formed by joining two MO{sub 2} fragments together through two shared oxygen atoms. In forming the ground state clusters, each metal atom loses two (n − 1)d electrons and as a result, has only one ns electron in the metal-based valence orbital. The ground electronic state of Sc{sub 2}O{sub 2} is {sup 1}A{sub g}, and those of Y{sub 2}O{sub 2} and La{sub 2}O{sub 2} are {sup 3}B{sub 1u}. Ionization of both {sup 1}A{sub g} and {sup 3}B{sub 1u} neutral states yields the {sup 2}A{sub g} ion state by removing one of the two ns electrons, and the resultantmore » ion has a similar geometry to the neutral cluster. The AIEs of the clusters are 5.5752 (6), 5.2639 (6), 4.5795 (6) eV for M = Sc, Y, and La, respectively. The vibrational frequencies of the observed modes, including O-M and M-M stretches, are in the range of 200–800 cm{sup −1}.« less
Authors:
; ; ;  [1]
  1. Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States)
Publication Date:
OSTI Identifier:
22420132
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRONS; EVAPORATION; GROUND STATES; IONIZATION; IONS; ISOMERS; LANTHANUM OXIDES; MOLECULAR BEAMS; OXYGEN; PULSES; SPECTRA; SPECTROSCOPY