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

Lookup NU author(s): Dr Thomas Penfold

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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.


Publication metadata

Author(s): Curchod BFE, Penfold TJ, Rothlisberger U, Tavernelli I

Publication type: Article

Publication status: Published

Journal: ChemPhysChem

Year: 2015

Volume: 16

Issue: 10

Pages: 2127-2133

Print publication date: 20/07/2015

Online publication date: 03/06/2015

ISSN (print): 1439-4235

ISSN (electronic): 1439-7641

Publisher: Wiley - VCH Verlag GmbH & Co. KGaA

URL: http://onlinelibrary.wiley.com/doi/10.1002/cphc.201500190/abstract

DOI: 10.1002/cphc.201500190


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