Mass-analyzed threshold ionization and structural isomers of M3O4 (M = Sc, Y, and La) J. Chem. Phys. 137, 084312 (2012); 10.1063/1.4747530 The interpretation of molecular magnetic hyperfine interactions J. Chem. Phys. 122, 084312 (2005); 10.1063/1.1851501 Ab initio and molecular-dynamics studies on rare gas hydrides: Potential-energy curves, isotropic hyperfine properties, and matrix cage trapping of atomic hydrogen The first nuclear hyperfine measurements of 17 O (Iϭ5/2) have been made for Sc 17 O, Y 17 O and La 17 O in their X 2 ⌺ ground electronic states. These metal oxide radicals were generated by the pulsed-laser vaporization of the metals in the presence of 16 O 2 / 17 O 2 and trapped in neon and argon matrices for electron spin resonance investigations. The fully resolved A tensors of the metal and 17O were compared with ab initio theoretical calculations-a comparison previously reported only for the ScO radical. The computational methods employed were unrestricted Hartree-Fock, density functional theory ͑DFT͒, and restricted open-shell Hartree-Fock. Having the metal and 17 O hyperfine interactions available has permitted a more thorough description of the electronic structure and charge distribution in these metal oxide molecules. An electronic structure comparison with the AlO, GaO, and InO radicals has also been made. Reasonably good agreement between the observed and calculated values of A iso and A dip were achieved with the DFT method providing the closest agreement.
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