Quantum dynamics of the F+H2 reaction: Resonance models, and energy and flux distributions in the transition state

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Abstract
Theoretical 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.