The Transition State of the F + H2 Reaction

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Science  17 Dec 1993:
Vol. 262, Issue 5141, pp. 1852-1855
DOI: 10.1126/science.262.5141.1852


The transition state region of the F + H2 reaction has been studied by photoelectron spectroscopy of FH2. New para and normal FH2photoelectron spectra have been measured in refined experiments and are compared here with exact three-dimensional quantum reactive scattering simulations that use an accurate new ab initio potential energy surface for F + H2. The detailed agreement that is obtained between this fully ab initio theory and experiment is unprecedented for the F + H2 reaction and suggests that the transition state region of the F + H2 potential energy surface has finally been understood quantitatively.