Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.
Author(s)
Malhado, JP
Bearpark, MJ
Hynes, JT
Type
Journal Article
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.
Date Issued
2014-11-21
Date Acceptance
2014-10-16
Citation
Frontiers in Chemistry, 2014, 2
ISSN
2296-2646
Publisher
Frontiers
Journal / Book Title
Frontiers in Chemistry
Volume
2
Copyright Statement
© 2014 Malhado, Bearpark and Hynes. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
License URL
Identifier
97
Subjects
Born-Oppenheimer approximation
Landau-Zener
conical intersections
decoherence
non-adiabatic dynamics
surface hopping
Article Number
97