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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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
Issue number7
Publication statusPublished - 1983


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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