An approach to the calculation of quasidiabatic states is presented and applied to the rather entangled spectrum of the first five BeH 2Σ+ excited states. The method of transformation from the adiabatic to the diabatic description employs a criterion of maximum nonorthonormal overlap between sequential diabatic states along the coordinate of interest, starting with the dissociation region as a reference point. The computational method is general and capable of separating out diabatic states from a set of adiabatic ones of mixed character, involving valence, Rydberg and ion-pair contributions.
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Petsalakis et al. (1992) studied this question.
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