Ground-state dissociation energy

ID: ground-state-dissociation-energy

The ground-state dissociation energy starts at the lowest vibrational quantum state, with the lowest allowed rotational quantum state and the fragment states explicitly specified. For a diatomic molecule whose fragments are ground-state chemical atoms, omitting any additional rotational correction,
where is the vibrational zero-point energy measured upward from the well minimum. The initial molecule already has this energy, so less additional energy is needed to reach the same final limit.[ref]
For fragments that are themselves molecules, include their zero-point energies too. Define as the electronic energy difference between separately relaxed products and reactant; then, with consistent rotational conventions,
Thus “subtract the parent's zero-point energy” is sufficient for atomic products but generally incomplete for molecular products. An excited final quantum state raises its channel threshold by its excitation energy; that threshold does not become the ground-product just because a detector selects it.

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