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Exact quantum, quasiclassical, and semiclassical reaction probabilities for the collinear F+H2 → FH+H reactionTheoretical analysis is provided of quantum collinear scattering calculations on the F + H2 reaction.Modeling the 0->2 and 0-.3 reaction probability curves by altering the vibrational energy correlation diagram illustrates the significance and necessity of wells in the v = 2 and v = 3 potential curves. Variation of the average vibrational energy and vibrational entropy in the interaction region clarifies the function of temporarily populated high lying vibrational levels during the reaction. Maps showing the probability density, flux, and phase of the scattering wavefunction clearly depict the quantum nature of the reaction dynamics. The vibrational entropy and average vibrational energy increase dramatically in the region of the potential surface where multipole quantum whirlpools are formed.3746

Quantum mechanical resonance structure in the three‐dimensional F + H2 reaction is analyzed in several ways: wavefunction density and flux maps in the transition state region, Argand diagrams which show the energy variation of S‐matrix elements, the time delay computed from the energy derivative of the phase of S‐matrix elements, and the energy variation of nodes in the product channel translational wavefunctions. In addition, differential cross sections for the v = 0 → v' = 2 reaction, computed from quantum reaction probabilities in an optical model, are compared with experimental data. These results are correlated with other recent theoretical results on this reaction, and some remaining theoretical problems are discussed.

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