期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3603453
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资金
- U.S. National Science Foundation [CHE-0848110]
- Deutsche Forschungsgemeinschaft
Quantum reactive scattering calculations on accurate potential energy surfaces predict that at energies below similar to 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(P-2(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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3603453]
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