Non-adiabatic effects in F + CHD3 reactive scattering

Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.

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The effect of non-adiabatic transitions on the F(P-2) + CHD3(nu(1)) -> DF + CHD2 and F(P-2) + CHD3(nu(1)) -> 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 was adapted to the use of a complex diabatic potential energy matrix. For reactions of CHD3 with ground state fluorine atoms, F(P-2(3/2)), the ratio between the previously computed adiabatic cross sections and the non-adiabatic ones was found to range from 1.4 to 2.1. The actual ratio depends on the translational energy and the initial vibrational state of CHD3. The total reactivity of CHD3(nu(1) = 1) was found to be always larger than that of CHD3(nu(1) = 0) mainly because of the increase in the cross sections for the HF + CD3 channel. Thus, the inclusion of non-adiabatic transitions in the theoretical treatment cannot resolve the existing disagreement between theory and experiment. Cross sections for the reaction of CHD3 with spin-orbit excited fluorine atoms, F(P-2(1/2)), were found to be significantly smaller than the ones for reaction with F(P-2(3/2)). Published by AIP Publishing.
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Palma J, Manthe U. Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;146(21): 214117.
Palma, J., & Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21), 214117. doi:10.1063/1.4984593
Palma, J., and Manthe, U. (2017). Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146:214117.
Palma, J., & Manthe, U., 2017. Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 146(21): 214117.
J. Palma and U. Manthe, “Non-adiabatic effects in F + CHD3 reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 214117.
Palma, J., Manthe, U.: Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 146, : 214117 (2017).
Palma, Juliana, and Manthe, Uwe. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146.21 (2017): 214117.
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