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

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

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2127-2133
Number of pages7
JournalChemPhysChem
Volume16
Issue number10
DOIs
Publication statusPublished - 20 Jul 2015

Keywords

  • density functional calculations
  • local control theory
  • molecular dynamics
  • photophysics
  • proton transfer

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