Wave packet dynamics in the optimal superadiabatic approximation - Data

Data and figure files for the paper Wave packet dynamics in the optimal superadiabatic approximation V. Betz, B. D. Goddard, and U. Manthe The Journal of Chemical Physics 144, 224109 (2016) doi: 10.1063/1.4953577 Open access: http://www.research.ed.ac.uk/portal/files/25669999/NaI_trans_JCP.pdf 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. The data can be recalculated and processed using the Matlab code, also available on DataShare - http://datashare.is.ed.ac.uk/handle/10283/2645