Published November 5, 2024
| Version v1
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Observing and controlling electrocyclic ring-opening reaction of cyclohexadiene at conical intersection
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Researcher (3):
-
1.
University of Bologna
- 2. Department of Physics, Politecnico di Milano
Description
The photoinduced cyclohexadiene/hexatriene ring-opening reaction has been modeled via explicit wave-packet propagation (Quantum dynamics-QD) on a two-dimensional (2D) ab-initio Hamiltonian (H) parametrized with multiconfigurational perturbative wavefunction theory (XMS-CASPT2). Electronic coherences and omptimal control pulses to enhance the ring-opening quantum yield have been modeled.
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data_set_and_computational_details.zip
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