Journal
CHEMPHYSCHEM
Volume 16, Issue 10, Pages 2127-2133Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500190
Keywords
density functional calculations; local control theory; molecular dynamics; photophysics; proton transfer
Funding
- Swiss National Science Foundation [SNF SER-C09.0046]
- COST-action [CM0702]
- NCCR MUST
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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.
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