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 ${Cr}_{2}$ and ${Mo}_{2}$

A new method for wave functions especially suited to studies of transition-metal systems is proposed and applied to

H_{2}

N_{2}

{Cr}_{2}

, and

{Mo}_{2}

, where it provides accurate bond energies and bond distances. The resulting potential curve for ground state

{Cr}_{2}

has a double well, and experiments to detect this unusual feature are suggested. The

{Mo}_{2}

studies lead to an assignment for the long-lived emitter observed in matrix studies (it is the

δ δ^{*} {}^{3}{Σ_{u}}^{+}

state).

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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