Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited‐State Proton Transfer of 4‐Hydroxyacridine. Issue 10 (3rd June 2015)

• Record Type: Journal Article
• Authors: Curchod, Basile F. E.; Penfold, Thomas J.; Rothlisberger, Ursula; Tavernelli, Ivano
• Is Part Of: Chemphyschem. Volume 16:Issue 10(2015)
• Page Start: 2127
• Page End: 2133
• Publication Date: 2015-06-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201500190
• Languages: English
• ISSNs: 1439-4235

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>