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Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. J Chem Phys. 2016;144(22):224109doi: 10.1063/1.4953577.
Betz, V., Goddard, B. D., & Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. The Journal of chemical physics, 144(22), 224109. https://doi.org/10.1063/1.4953577
Betz, V, et al. "Wave packet dynamics in the optimal superadiabatic approximation." The Journal of chemical physics vol. 144,22 (2016): 224109. doi: https://doi.org/10.1063/1.4953577
Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. J Chem Phys. 2016 Jun 14;144(22):224109. doi: 10.1063/1.4953577. PMID: 27305998.
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J Chem Phys. 2016 Jun 14;144(22):224109. doi: 10.1063/1.4953577.

Wave packet dynamics in the optimal superadiabatic approximation.

The Journal of chemical physics

V Betz, B D Goddard, U Manthe

Affiliations

  1. Fachbereich Mathematik, TU Darmstadt, Germany.
  2. The School of Mathematics and Maxwell Institute for Mathematical Sciences, University of Edinburgh, United Kingdom.
  3. Fakultät für Chemie, Universität Bielefeld, Germany.

PMID: 27305998 DOI: 10.1063/1.4953577

Abstract

We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations.

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