Superadiabatic Transitions in Quantum Molecular Dynamics

  title={Superadiabatic Transitions in Quantum Molecular Dynamics},
  author={Volker Betz and Benjamin D. Goddard and Stefan Teufel},
We study the dynamics of a molecule’s nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schrödinger equation in the n-th superadiabatic representation for all n ∈ N. Using these results, we obtain closed formulas for the time development of the component of the wave function in an initially unoccupied energy subspace, when a wave packet travels through the transition region. In the optimal… CONTINUE READING

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