Non-adiabatic dynamics close to conical intersections and the surface hopping perspective

Conical intersections play a major role in the current understanding of electronic de-excitation in polyatomic molecules, and thus in the description of photochemistry and photophysics of molecular systems. This article reviews aspects of the basic theory underlying the description of non-adiabatic...

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Bibliographic Details
Published in:Frontiers in chemistry 2014-01, Vol.2, p.97-97
Main Authors: Malhado, João Pedro, Bearpark, Michael J, Hynes, James T
Format: Article
Language:English
Subjects:
Chemistry
conical intersections
decoherence
landau-Zener
non-adiabatic dynamics
surface hopping
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Summary:Conical intersections play a major role in the current understanding of electronic de-excitation in polyatomic molecules, and thus in the description of photochemistry and photophysics of molecular systems. This article reviews aspects of the basic theory underlying the description of non-adiabatic transitions at conical intersections, with particular emphasis on the important case when the dynamics of the nuclei are treated classically. Within this classical nuclear motion framework, the main aspects of the surface hopping methodology in the conical intersection context are presented. The emerging picture from this treatment is that of electronic transitions around conical intersections dominated by the interplay of the nuclear velocity and the derivative non-adiabatic coupling vector field.
ISSN:2296-2646
2296-2646
DOI:10.3389/fchem.2014.00097