Metal-metal bonding in Cr-Cr and Mo-Mo dimers: Another success of local spin-density theory

B. Delley, Arthur J Freeman, D. E. Ellis

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129 Citations (Scopus)

Abstract

Self-consistent local-spin-density total-energy calculations for Cr2 and Mo2 yield g1+ 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.

Original languageEnglish
Pages (from-to)488-491
Number of pages4
JournalPhysical Review Letters
Volume50
Issue number7
DOIs
Publication statusPublished - 1983

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metal-metal bonding
dimers
determinants
dissociation
valence
ground state
energy
symmetry

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  • Physics and Astronomy(all)

Cite this

Metal-metal bonding in Cr-Cr and Mo-Mo dimers : Another success of local spin-density theory. / Delley, B.; Freeman, Arthur J; Ellis, D. E.

In: Physical Review Letters, Vol. 50, No. 7, 1983, p. 488-491.

Research output: Contribution to journalArticle

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