Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations.

@article{Mai2014NonadiabaticAI,
  title={Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations.},
  author={Sebastian Mai and Philipp Marquetand and Leticia Gonz{\'a}lez},
  journal={The Journal of chemical physics},
  year={2014},
  volume={140 20},
  pages={
          204302
        }
}
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the SHARC method, standing for Surface Hopping including ARbitrary Couplings, intersystem crossing (ISC) processes caused by spin-orbit coupling are found occurring on an ultrafast time scale (few 100 fs) and thus competing with internal conversion. While in the singlet-only dynamics only oscillatory population transfer between the (1)B1 and (1)A2 states is… 

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