Abstract
Self-consistent local-spin-density total-energy calculations for ${\mathrm{Cr}}_{2}$ and ${\mathrm{Mo}}_{2}$ yield ${^{1}\ensuremath{\Sigma}_{\mathrm{g}}}^{+}$ ground states with dissociation energies and equilibrium bond lengths in excellent agreement with experiment---in marked contrast with the results of a generalized-valence-bond-van der Waals approach, which used 26 512 determinants, and previous local-density efforts. The present results indicate the reliability of local spin-density theory for very inhomogenous systems, when sufficient variational (and symmetry) freedom is included.
Keywords
van der Waals forceDensity functional theorySpin densityBond-dissociation energyMetalBond lengthAtomic physicsDissociation (chemistry)Materials scienceValence (chemistry)Spin (aerodynamics)Degrees of freedom (physics and chemistry)Local symmetryPhysicsCondensed matter physicsQuantum mechanicsMoleculeChemistryPhysical chemistryThermodynamics
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Publication Info
- Year
- 1983
- Type
- article
- Volume
- 50
- Issue
- 7
- Pages
- 488-491
- Citations
- 150
- Access
- Closed
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Cite This
B. Delley,
A. J. Freeman,
D. E. Ellis
(1983).
Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density Theory.
Physical Review Letters
, 50
(7)
, 488-491.
https://doi.org/10.1103/physrevlett.50.488
Identifiers
- DOI
- 10.1103/physrevlett.50.488