Observing and controlling electrocyclic ring-opening reaction of cyclohexadiene at conical intersection

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.本研究基于多组态微扰波函理论（multiconfigurational perturbative wavefunction theory, XMS-CASPT2）参数化的二维从头算哈密顿量（two-dimensional (2D) ab-initio Hamiltonian (H)），通过显式波包传播（explicit wave-packet propagation，量子动力学-QD（Quantum dynamics-QD））方法，对光诱导环己二烯/己三烯开环反应进行了建模。此外，针对可提升该开环反应量子产率的电子相干性（electronic coherences）与最优控制脉冲（optimal control pulses），本研究同样开展了建模研究。