Premium
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme
Author(s) -
Fregoni Jacopo,
Corni Stefano,
Persico Maurizio,
Granucci Giovanni
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26369
Subject(s) - surface hopping , excited state , trajectory , coupling (piping) , photon , work (physics) , molecule , quantum , chemical physics , degrees of freedom (physics and chemistry) , physics , vibronic coupling , chemistry , molecular physics , quantum mechanics , materials science , metallurgy
Abstract 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.