@article{TEXTUAL,
      recid = {13470},
      author = {Zhou, Jian-Ge and Shu, Yinan and Wang, Yuchen and  Leszczynski, Jerzy and Prezhdo, Oleg},
      title = {Dissociation Time, Quantum Yield, and Dynamic Reaction  Pathways in the Thermolysis of  <i>trans</i>-3,4-Dimethyl-1,2-dioxetane},
      journal = {The Journal of Physical Chemistry Letters},
      address = {2024-02-09},
      number = {TEXTUAL},
      abstract = {The thermolysis of trans-3,4-dimethyl-1,2-dioxetane is  studied by trajectory surface hopping. The significant  difference between long and short dissociation times is  rationalized by frustrated dissociations and the time spent  in triplet states. If the C–C bond breaks through an  excited state channel, then the trajectory passes over a  ridge of the potential energy surface of that state. The  calculated triplet quantum yields match the experimental  results. The dissociation half-times and quantum yields  follow the same ascending order as per the product states,  justifying the conjecture that the longer dissociation time  leads to a higher quantum yield, proposed in the context of  the methylation effect. The populations of the molecular  Coulomb Hamiltonian and diagonal states reach equilibrium,  but the triplet populations with different S<sub>z</sub>  components fluctuate indefinitely. Certain initial  velocities, leading the trajectories to given product  states, can be identified as the most characteristic  features for sorting trajectories according to their  product states.},
      url = {http://knowledge.uchicago.edu/record/13470},
}