Contours of the PES in internal coordinates. Upper panel: contour plots at . Lower panel: contour plots at . The energy zero is defined at the minimum and contours are spaced by 0.3 eV.
Long-range behaviors of the PES. Upper panel: contour plot of the channel in the Jacobi coordinates with the OH bond length fixed at its equilibrium . The energy zero is defined at the dissociation limit and contour interval is 0.02 eV. Lower panel: contour plot of the channel in the Jacobi coordinates with the bond length fixed at its equilibrium . The energy zero is defined at the dissociation limit and contour interval is 0.1eV.
Contour plots of nine vibrational states of in internal coordinates. Three vibrational quantum numbers (, , and ) represent the OH stretching, HOO bending, and stretching modes, respectively.
reaction probabilities for the forward and reverse Eq. (1) reactions as functions of the collision energy.
Numerical parameters used in the scattering calculations. (Atomic units used unless specified explicitly.)
Comparison of ab initio and experimental results for the equilibrium geometry and dissociation energies (in kcal/mol) for the and states of the .
Geometries and energies for four stationary points of the PES (PES2). Energies are relative to the minimum of .
Calculated vibrational energy level (in ) of for total angular momentum and comparison with experimental band origins.
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