%0 Journal Article %1 publ9348354 %A Lique, Francois %A Li, Guoliang %A Werner, Hans Joachim %A Alexander, Millard H. %D 2011 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 23 %R 10.1063/1.3603453 %T Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies %U http://dx.doi.org/10.1063/1.3603453 %V 134 %X Quantum reactive scattering calculations on accurate potential energy surfaces predict that at energies below ∼5 meV, the reaction of F atoms with H(2) is dominated by the Born-Oppenheimer (BO) forbidden reaction of the spin-orbit excited F((2)P(1∕2)) atom. This non-BO dominance is amplified by low-energy resonances corresponding to quasi-bound states of the HF(v = 3, j = 3) + H product channel. Neglect of non-adiabatic coupling between the electronic states of the F atom leads to a qualitatively incorrect picture of the reaction dynamics at low energy.

@article{publ9348354, abstract = {Quantum reactive scattering calculations on accurate potential energy surfaces predict that at energies below ∼5 meV, the reaction of F atoms with H(2) is dominated by the Born-Oppenheimer (BO) forbidden reaction of the spin-orbit excited F((2)P(1∕2)) atom. This non-BO dominance is amplified by low-energy resonances corresponding to quasi-bound states of the HF(v = 3, j = 3) + H product channel. Neglect of non-adiabatic coupling between the electronic states of the F atom leads to a qualitatively incorrect picture of the reaction dynamics at low energy.}, added-at = {2019-03-01T15:49:33.000+0100}, author = {Lique, Fran{\c{c}}ois and Li, Guoliang and Werner, Hans Joachim and Alexander, Millard H.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2dc9beb4de9d0fa40075c3ca7bd0735ad/theochem}, doi = {10.1063/1.3603453}, interhash = {d72794e9df2ecc2b66ed4a137213b8de}, intrahash = {dc9beb4de9d0fa40075c3ca7bd0735ad}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 23, timestamp = {2019-03-01T14:49:33.000+0100}, title = {{Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies}}, url = {http://dx.doi.org/10.1063/1.3603453}, volume = 134, year = 2011 }