Toggle Main Menu Toggle Search

Open Access padlockePrints

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

Lookup NU author(s): Professor Thomas Penfold


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


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


DOI: 10.1002/cphc.201500190


Altmetrics provided by Altmetric