Wave packet dynamics in the optimal superadiabatic approximation

Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor/in
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Abstract / Bemerkung
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. Published by AIP Publishing.
Erscheinungsjahr
2016
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
144
Ausgabe
22
Art.-Nr.
224109
ISSN
0021-9606
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2905130

Zitieren

Betz V, Goddard BD, Manthe U. Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS. 2016;144(22): 224109.
Betz, V., Goddard, B. D., & Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22), 224109. doi:10.1063/1.4953577
Betz, V., Goddard, B. D., and Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144:224109.
Betz, V., Goddard, B.D., & Manthe, U., 2016. Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22): 224109.
V. Betz, B.D. Goddard, and U. Manthe, “Wave packet dynamics in the optimal superadiabatic approximation”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 224109.
Betz, V., Goddard, B.D., Manthe, U.: Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS. 144, : 224109 (2016).
Betz, V., Goddard, B. D., and Manthe, Uwe. “Wave packet dynamics in the optimal superadiabatic approximation”. JOURNAL OF CHEMICAL PHYSICS 144.22 (2016): 224109.

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