Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the $$\pi \pi ^*/n\pi ^*$$ π π ∗ / n π ∗ decay of thymine

Yanli Liu , Javier Cerezo , Na Lin , Xian Zhao , Roberto Improta (1, 2) , Fabrizio Santoro

1 LIDYL - Laboratoire Interactions, Dynamiques et Lasers (ex SPAM)
2 DICO - Dynamique et Interactions en phase Condensée

Domaines: Chimie

Yanli Liu, Javier Cerezo, Na Lin, Xian Zhao, Roberto Improta, et al.. Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the $$\pi \pi ^*/n\pi ^*$$ π π ∗ / n π ∗ decay of thymine. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (3), pp.40. ⟨10.1007/s00214-018-2218-z⟩. ⟨cea-04445749⟩