BIRS Workshop Lecture Videos
Accurate lower band wave function for transitions through avoided crossings Betz, Volker
In a series of papers, Ben Goddard, Stefan Teufel and I introduced a method to compute the lower band wave function for transitions through avoided crossings in diatomic molecules. Here we report on the result of applying the method to realistic systems, using the paradigmatic example of NaI. It turns out that after some modifications, which are easy to explain and to implement, the method performs well on these models, leading to relative errors of 2% for the first transition and around 10% for the third one. Since the method computes the whole wave function, it can also resolve interference effects.
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