Photochemistry in the strong coupling regime: A trajectory surface hopping scheme.
nonadiabatic dynamics
photochemistry
polaritonic chemistry
strong coupling
surface hopping
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 Sep 2020
05 Sep 2020
Historique:
received:
22
04
2020
revised:
04
06
2020
accepted:
04
06
2020
pubmed:
2
7
2020
medline:
2
7
2020
entrez:
2
7
2020
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 32609934
doi: 10.1002/jcc.26369
pmc: PMC7891387
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2033-2044Subventions
Organisme : H2020 European Research Council
ID : 681285
Organisme : Università di Pisa
ID : PRA 2017 28
Organisme : Università di Pisa
ID : PRA 2018 36
Informations de copyright
© 2020 Wiley Periodicals LLC.
Références
J Chem Phys. 2014 Nov 14;141(18):184101
pubmed: 25399126
Angew Chem Int Ed Engl. 2012 Feb 13;51(7):1592-6
pubmed: 22234987
J Chem Phys. 2010 Oct 7;133(13):134111
pubmed: 20942527
J Phys Chem Lett. 2018 Sep 6;9(17):4848-4851
pubmed: 30085671
Science. 2016 Nov 11;354(6313):726-729
pubmed: 27846600
Phys Rev A. 1992 Apr 1;45(7):4879-4887
pubmed: 9907570
Phys Rev Lett. 2016 Oct 7;117(15):156402
pubmed: 27768353
J Phys Condens Matter. 2012 Jul 11;24(27):273201
pubmed: 22713734
J Comput Chem. 2011 Sep;32(12):2690-6
pubmed: 21647930
J Phys Chem Lett. 2019 Sep 19;10(18):5476-5483
pubmed: 31453696
J Chem Phys. 2018 Dec 28;149(24):244701
pubmed: 30599753
Nat Commun. 2018 Nov 8;9(1):4688
pubmed: 30409994
Nano Lett. 2018 Apr 11;18(4):2358-2364
pubmed: 29522686
Nano Lett. 2018 Jan 10;18(1):405-411
pubmed: 29166033
ACS Photonics. 2018 Mar 21;5(3):992-1005
pubmed: 29594185
ACS Nano. 2018 Jan 23;12(1):585-595
pubmed: 29298379
J Chem Phys. 2012 Dec 14;137(22):22A501
pubmed: 23249038
J Chem Phys. 2016 Feb 7;144(5):054309
pubmed: 26851923
J Chem Phys. 2018 May 28;148(20):204112
pubmed: 29865798
Phys Rev Lett. 2018 Sep 14;121(11):113002
pubmed: 30265119
Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3026-3034
pubmed: 28275094
Phys Rev Lett. 2018 Dec 21;121(25):253001
pubmed: 30608830
Phys Rev Lett. 2017 Sep 29;119(13):136001
pubmed: 29341675
Faraday Discuss. 2016 Dec 16;194:259-282
pubmed: 27711849
Nature. 2016 Jul 7;535(7610):127-30
pubmed: 27296227
Nat Nanotechnol. 2020 Mar;15(3):207-211
pubmed: 31959932
J Chem Phys. 2005 Nov 1;123(17):174317
pubmed: 16375538
J Comput Chem. 2020 Sep 5;41(23):2033-2044
pubmed: 32609934
J Phys Chem A. 2019 Oct 17;123(41):8832-8844
pubmed: 31536346
J Phys Chem A. 2012 Jan 12;116(1):98-110
pubmed: 22107348
Phys Rev Lett. 2021 Sep 24;127(13):133603
pubmed: 34623836
J Chem Phys. 2019 Oct 21;151(15):154109
pubmed: 31640366
Nat Commun. 2016 Dec 12;7:13841
pubmed: 27941754
Adv Mater. 2013 May 7;25(17):2481-5
pubmed: 23463588
J Chem Phys. 2012 Dec 14;137(22):22A514
pubmed: 23249051
Phys Rev Lett. 2016 Jun 10;116(23):238301
pubmed: 27341263
Chem Sci. 2018 Jun 12;9(30):6325-6339
pubmed: 30310561
J Chem Theory Comput. 2017 Sep 12;13(9):4324-4335
pubmed: 28749690
J Phys Chem Lett. 2016 Jun 2;7(11):2050-4
pubmed: 27186666
Nat Commun. 2017 May 19;8:15225
pubmed: 28524881
J Chem Phys. 2007 Jan 7;126(1):014101
pubmed: 17212484
J Chem Theory Comput. 2017 Apr 11;13(4):1616-1625
pubmed: 28277664
Angew Chem Int Ed Engl. 2019 Jun 24;58(26):8698-8702
pubmed: 30969014
Phys Rev Lett. 1992 Feb 3;68(5):580-583
pubmed: 10045937