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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4240175/ https://www.ncbi.nlm.nih.gov/pubmed/25485263 http://dx.doi.org/10.3389/fchem.2014.00097 |
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author | Malhado, João Pedro Bearpark, Michael J. Hynes, James T. |
author_facet | Malhado, João Pedro Bearpark, Michael J. Hynes, James T. |
author_sort | Malhado, João Pedro |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-4240175 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-42401752014-12-05 Non-adiabatic dynamics close to conical intersections and the surface hopping perspective Malhado, João Pedro Bearpark, Michael J. Hynes, James T. Front Chem Chemistry 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. Frontiers Media S.A. 2014-11-21 /pmc/articles/PMC4240175/ /pubmed/25485263 http://dx.doi.org/10.3389/fchem.2014.00097 Text en Copyright © 2014 Malhado, Bearpark and Hynes. http://creativecommons.org/licenses/by/4.0/ 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. |
spellingShingle | Chemistry Malhado, João Pedro Bearpark, Michael J. Hynes, James T. Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title_full | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title_fullStr | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title_full_unstemmed | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title_short | Non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
title_sort | non-adiabatic dynamics close to conical intersections and the surface hopping perspective |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4240175/ https://www.ncbi.nlm.nih.gov/pubmed/25485263 http://dx.doi.org/10.3389/fchem.2014.00097 |
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