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Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Curchod, Basile F.E.; Penfold, Thomas J.; Rothlisberger, Ursula; Tavernelli, Ivano

Authors

Thomas J. Penfold

Ursula Rothlisberger

Ivano Tavernelli



Abstract

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4‐hydroxyacridine was investigated. All calculations were performed within the framework of linear‐response time‐dependent density functional theory. The computed pulses revealed important information about the underlying excited‐state nuclear dynamics highlighting the involvement of collective vibrational modes that would normally be neglected in a study performed on model systems constrained to a subset of the full configuration space. This study emphasizes the strengths of local control theory for the design of pulses that can trigger chemical reactions associated with the population of a given molecular excited state. In addition, analysis of the generated pulses can help to shed new light on the photophysics and photochemistry of complex molecular systems.

Citation

Curchod, B. F., Penfold, T. J., Rothlisberger, U., & Tavernelli, I. (2015). Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine. ChemPhysChem, 16(10), 2127-2133. https://doi.org/10.1002/cphc.201500190

Journal Article Type Article
Online Publication Date Jun 3, 2015
Publication Date 2015-07
Deposit Date Nov 6, 2017
Journal ChemPhysChem
Print ISSN 1439-4235
Electronic ISSN 1439-7641
Publisher Wiley
Peer Reviewed Peer Reviewed
Volume 16
Issue 10
Pages 2127-2133
DOI https://doi.org/10.1002/cphc.201500190