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Fully quantal treatment of nonadiabatic molecular photodynamics: general considerations and application to the benzene cation

The merits and drawbacks of a mixed quantum-classical description of nuclear motion on coupled potential energy surfaces are discussed and compared with a fully quantal treatment. For the latter a particular approach is highlighted in which an efficient wavepacket propagation scheme, the Multiconfig...

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Bibliographic Details
Main Authors: Scheit, Simona (Author) , Goswami, Sugata (Author) , Meyer, Hans-Dieter (Author) , Köppel, Horst (Author)
Format: Article (Journal)
Language:English
Published: 22 January 2019
In: Computational and theoretical chemistry
Year: 2019, Volume: 1150, Pages: 71-84
ISSN:2210-271X
DOI:10.1016/j.comptc.2019.01.011
Online Access:Verlag, Volltext: https://doi.org/10.1016/j.comptc.2019.01.011
Verlag, Volltext: http://www.sciencedirect.com/science/article/pii/S2210271X19300131
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Author Notes:Simona Scheit, Sugata Goswami, Hans-Dieter Meyer, Horst Köppel

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