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A systematic study of neutral and charged 3d-metal trioxides and tetraoxides
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10.1063/1.3570578
/content/aip/journal/jcp/134/14/10.1063/1.3570578
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/14/10.1063/1.3570578

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometrical configurations of the anionic, neutral, and cationic MO3 ground states. Bond lengths are in angstroms (Å), excess spin density on atoms are in electrons.

Image of FIG. 2.
FIG. 2.

Fragmentation energies (in eV) of the MO, MO2, MO3, and MO4 series. The filled symbols indicate the atomic oxygen release and open symbols are for the molecular oxygen release. Different colors serve as the indicators of changes in the geometrical shape when moving along the series.

Image of FIG. 3.
FIG. 3.

Fragmentation energies (in eV) of the MO3 and MO4 anions corresponding to the atomic (solid symbols) or molecular oxygen release. Different colors in (a) indicate different geometries shown in Fig. 1.

Image of FIG. 4.
FIG. 4.

The MO3 series: (a) adiabatic electron affinities; (b) differences in the charges of the metal atoms in the MO3 – MO3 pairs; (c) ionization energies; (d) the metal atom charge differences in the MO3 – MO3 + pairs.

Image of FIG. 5.
FIG. 5.

Optimized geometrical configurations of the anionic, neutral, and cationic MO4 ground states. Bond lengths are in angstroms (Å), excess spin density on atoms are in electrons.

Image of FIG. 6.
FIG. 6.

The MO4 series: (a) electron affinities; (b) differences in the metal atom charges of the MO4 and MO4 pairs; (c) ionization energies; (d) differences in the metal atom charges of the MO4 + – MO4 pairs.

Image of FIG. 7.
FIG. 7.

Comparison of the binding energies (B.E.) for (a) MO3 and MO4 series and (b) MO3 and MO4 series; (c) differences in the binding energies of the MOn and MOn series, n = 3 and 4; (d) comparison of the adiabatic electron affinities in the neutral MO3 and MO4 series.

Tables

Generic image for table
Table I.

The EAad, VDE, IE, VIE values and the total magnetic moments, M, of the neutral, anionic, and cationic trioxides.a

Generic image for table
Table II.

The EAad, VDE, IE, VIE values and the total magnetic moments, M, of the neutral, anionic, and cationic tetraoxides.a

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/content/aip/journal/jcp/134/14/10.1063/1.3570578
2011-04-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A systematic study of neutral and charged 3d-metal trioxides and tetraoxides
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/14/10.1063/1.3570578
10.1063/1.3570578
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