Photochemistry in the strong coupling regime : A trajectory surface hopping scheme
© 2020 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 41(2020), 23 vom: 05. Sept., Seite 2033-2044 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2020
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article nonadiabatic dynamics photochemistry polaritonic chemistry strong coupling surface hopping |
| Résumé: | © 2020 Wiley Periodicals LLC. The strong coupling regime between confined light and organic molecules turned out to be promising in modifying both the ground state and the excited states properties. Under this peculiar condition, the electronic states of the molecule are mixed with the quantum states of light. The dynamical processes occurring on such hybrid states undergo several modifications accordingly. Hence, the dynamical description of chemical reactivity in polaritonic systems needs to explicitly take into account the photon degrees of freedom and nonadiabatic events. With the aim of describing photochemical polaritonic processes, in the present work, we extend the direct trajectory surface hopping scheme to investigate photochemistry under strong coupling between light and matter |
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| Description: | Date Revised 10.11.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26369 |