Observing and controlling electrocyclic ring-opening reaction of cyclohexadiene at conical intersection
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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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Zenodo创建时间：
2024-11-05
