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

Authors
  • Malhado, João Pedro
  • Bearpark, Michael J
  • Hynes, James T
Type
Published Article
Journal
Frontiers in chemistry
Publication Date
Jan 01, 2014
Volume
2
Pages
97–97
Identifiers
DOI: 10.3389/fchem.2014.00097
PMID: 25485263
Source
Medline
Keywords
License
Unknown

Abstract

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.

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