Abstract
Analysis is presented of the quantum dynamics of the three-dimensional F+H2→FH+H reaction for total angular momentum J=0. First, the method (coordinates, Hamiltonian, basis sets, close-coupling method, and boundary conditions) of solving the Schrödinger equation is reviewed, with emphasis on numerical construction of the scattering wave function in the region of the collision complex. Then, four types of analysis of the collision complex are presented: (1) translational wave functions for the dynamically significant channels, (2) vibration-rotation energy partitioning, (3) vibration-rotation entropies, (4) variation with position along the reaction coordinate of the total scattering wave function density. Emphasis is placed upon variations in these quantities as the system passes through a quantum resonance (near total energy 0.36 eV). In paper II of this series, the total scattering wave function density and flux are analyzed in the region of the collision complex.
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