Non-adiabatic effects in F + CHD3 reactive scattering.

  • Juliana Palma, Uwe Manthe
  • Published 2017 in The Journal of chemical physics

Abstract

The effect of non-adiabatic transitions on the F(2P) + CHD3(ν1) → DF + CHD2 and F(2P) + CHD3(ν1) → HF + CD3 reactions is investigated. The dynamics of the nuclei was simulated using trajectory surface hopping and a vibronically and spin-orbit coupled diabatic potential energy matrix. To facilitate the calculations, the fewest switching algorithm of Tully… (More)
DOI: 10.1063/1.4984593

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Cite this paper

@article{Palma2017NonadiabaticEI, title={Non-adiabatic effects in F + CHD3 reactive scattering.}, author={Juliana Palma and Uwe Manthe}, journal={The Journal of chemical physics}, year={2017}, volume={146 21}, pages={214117} }