Fig. 3: Potential energy curves of adiabatic (solid curves) and diabatic states (dotted curves) of NH3 → F2. | npj Computational Materials

Fig. 3: Potential energy curves of adiabatic (solid curves) and diabatic states (dotted curves) of NH3 → F2.

From: Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Fig. 3

The curve crossing region in Fig. 2 is displayed. Diabatic states are determined by using the generalized diabatic at construction (GDAC) method for the NH3 → F2 charge transfer and local transitions of n → σ* in NH3 and the 1Πg state (πx,πy → σ*) in F2. Three adiabatic potential energy curves are shown as a function of N-F distance in the NH3…F2 complex.

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