Contour plots of the PES for the four different N–H–H angles in internal coordinates 180°, 120°, 90°, and 30°. (Energies here are given in eV and interatomic distances in bohr.) The spacing between the contour lines is given in the contour.
A comparison between the CS and CC probabilities in the collision energy range of 0–1.0eV for initial quantum numbers v = 0, j = 0, and k 0 = 0, and for total angular momenta J = 10, J = 20, J = 30, J = 40, J = 45.
The CC and CS integral cross sections include initial quantum numbers (v = 0, j = 0).
CS and CC Rate constants in the temperature range of 200–2500K. Also shown are the available experimental data and results of QCT and TST theory.
Parameters of the V NH and V HH.
Dissociation energies and equilibrium distances of the two-body terms (energies are given in kJ/mol, interatomic distances in bohr, and frequencies in cm−1).
Parameters of w ij (i = 1–60, j = 1–3).
Parameters of w 0j and a i (j = 1–60, b = 1.4482055546397286e+00).
Parameters of switch function (switch locations are given in bohr).
Comparison of the transition state for collinear geometry and the potential barriers and heat of reaction (interatomic distances in bohr, frequencies in cm−1, and energies in kcal/mol).
Parameters for the quantum calculations (all quantities are given in a.u., unless otherwise indicated).
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