Valence Bond Calculations of Diabatic States and Resonance Energies

3 VALENCE BOND CALCULATIONS OF DIABATIC STATES AND RESONANCE ENERGIES 

One of the most valuable features of theoretical methods based on classical VB structures is their ability to calculate the energy of a diabatic state. Contrary to adiabatic states, a diabatic state is not an eigenfunction of the Hamiltonian. Such a state can be a single VB structure, separate VB curves of covalent and 

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