Goddard, Benjamin. (2017). Wave packet dynamics in the optimal superadiabatic approximation - Data, [dataset]. http://dx.doi.org/10.7488/ds/1990.
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)
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
The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336, VAT Registration Number GB 592 9507 00, and is acknowledged by the UK authorities as a “Recognised body” which has been granted degree awarding powers.