Surface hopping investigation of the relaxation dynamics in radical cations

The Journal of Chemical Physics
Mariana AssmannSpiridoula Matsika

Abstract

Ionization processes can lead to the formation of radical cations with population in several ionic states. In this study, we examine the dynamics of three radical cations starting from an excited ionic state using trajectory surface hopping dynamics in combination with multiconfigurational electronic structure methods. The efficiency of relaxation to the ground state is examined in an effort to understand better whether fragmentation of cations is likely to occur directly on excited states or after relaxation to the ground state. The results on cyclohexadiene, hexatriene, and uracil indicate that relaxation to the ground ionic state is very fast in these systems, while fragmentation before relaxation is rare. Ultrafast relaxation is facilitated by the close proximity of electronic states and the presence of two- and three-state conical intersections. Examining the properties of the systems in the Franck-Condon region can give some insight into the subsequent dynamics.

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Citations

Mar 2, 2016·The Journal of Physical Chemistry. a·Arthur ZhaoThomas Weinacht
Jul 1, 2016·Chemistry : a European Journal·Wook LeeSpiridoula Matsika
Jan 24, 2016·The Journal of Chemical Physics·Mariana AssmannSpiridoula Matsika
Jan 31, 2019·Physical Chemistry Chemical Physics : PCCP·Javier Segarra-MartíMichael J Bearpark
Feb 17, 2017·The Journal of Chemical Physics·Spencer L HortonThomas Weinacht
Apr 10, 2020·The Journal of Chemical Physics·Hans LischkaZhiyong Zhang
May 25, 2021·The Journal of Physical Chemistry Letters·Pratip ChakrabortySpiridoula Matsika

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