Modified generalized valence-bond method: A simple correction for the electron correlation missing in generalized valence-bond wave functions; Prediction of double-well states for Cr2 and Mo2
A new method for wave functions especially suited to studies of transition-metal systems is proposed and applied to H2, N2, Cr2, and Mo2, where it provides accurate bond energies and bond distances. The resulting potential curve for ground-state Cr2 has a double well, and experiments to detect this unusual feature are suggested. The Mo2 studies lead to an assignment for the long-lived emitter observed in matrix studies (it is the δδ* 3Σ+u state).
Physical Review Letters
- Pub Date:
- February 1985
- Theory of electronic structure electronic transitions and chemical binding