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A study of the diabatic electronic representation within the Born-Oppenheimer approximation

1992; Taylor & Francis; Volume: 75; Issue: 2 Linguagem: Inglês

10.1080/00268979200100231

1362-3028

Michael Baer, R. Englman,

Advanced Physical and Chemical Molecular Interactions

This work considers the adiabatic-diabatic transformation for electronic states and the diabatic representation which follows accordingly. Two cases where ambiguity is encountered are discussed: one is the case where the reduced electronic manifold is not well separated everywhere in configuration space and the other is the case of conical intersections exemplified by the E ⊗ ε Jahn-Teller situation. It is shown that in both cases well defined diabatic states can be formed in most regions of configuration space.