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Homonuclear transition-metal trimers
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10.1063/1.2006090
/content/aip/journal/jcp/123/7/10.1063/1.2006090
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.2006090

Figures

Image of FIG. 1.
FIG. 1.

Bond lengths (Å) of transition-metal trimers computed with the BP86 method.

Image of FIG. 2.
FIG. 2.

Atomization energies (eV) of transition-metal trimers computed with the BP86 method. The “experimental atomic atomization limit” refers to the dissociation to three transition-metal atoms in their experimental atomic ground states. The “DFT atomic atomization limit” refers to the dissociation into three transition-metal atoms in the atomic ground states predicted by BP86.

Image of FIG. 3.
FIG. 3.

dissociation energies (eV) of transition-metal trimers computed with the BP86 method. The experimental atomic dissociation limit refers to the dissociation into a dimer and a transition-metal atom its experimental atomic ground state. The DFT atomic dissociation limit refers to the dissociation into a dimer and a transition-metal atom in the atomic ground state predicted by BP86.

Tables

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Table I.

Low-lying electronic states of first row transition-metal trimers.

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Table II.

Harmonic vibrational frequencies (in ) for transition-metal trimers. The abbreviations used are symmetric stretch (, SS), antisymmetric stretch (, AS), and bend (, B).

Generic image for table
Table III.

Summary of electronic ground states for the transition-metal trimers in symmetry. The ordering of orbitals is chosen to be consistent across the Periodic Table to illustrate the successes and failures of the aufbauprinzip.

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/content/aip/journal/jcp/123/7/10.1063/1.2006090
2005-08-24
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Homonuclear transition-metal trimers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.2006090
10.1063/1.2006090
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