TY - JOUR
T1 - Metal-metal bonding in Cr-Cr and Mo-Mo dimers
T2 - Another success of local spin-density theory
AU - Delley, B.
AU - Freeman, A. J.
AU - Ellis, Donald E
PY - 1983/1/1
Y1 - 1983/1/1
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.50.488
DO - 10.1103/PhysRevLett.50.488
M3 - Article
AN - SCOPUS:0041637086
SN - 0031-9007
VL - 50
SP - 488
EP - 491
JO - Physical Review Letters
JF - Physical Review Letters
IS - 7
ER -