We define a set of exact diabatic states for a double delta function potential and determine diabatic electronic coupling elements at various distances and potential differences. These exact states form the basis for an analysis of the Generalized Mulliken-Hush Method for defining approximate diabats. We find that the behavior of the coupling elements predicted by the GMH diverges from that of the exact method at high potential differences. We discuss the limits of the GMH in this model system.

Diabatic states of a delta function model

249th National Meeting (2015)

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