Schematic energy level diagram of HNO/HON for three lowest-lying states: X 1 A ′ (blue dash curve), a 3 A ″ (red solid curve), and A 1 A ″ (green dotted curve). The ab initio energies of the stationary points are given in eV relative to the H + NO dissociation limit.
Contours of the three PESs in the H + NO product Jacobi coordinates (R ′, r ′, γ′) with optimized O–N distance r ′. The stationary points are shown by yellow dots. The contours are spaced by 0.3 eV relative to the H + NO dissociation limit.
Total reaction probabilities as a function of the collision energy for the O + NH reaction at several J values.
Product vibrational state distributions for both (R2) and (R2PRIME) at three collision energies.
Comparison of the QM product vibrational state distributions with experimental and previous QCT results for the O + NH (v i = 0, j i = 0) → H + NO reaction at E c = 0.1 eV. All distributions are normalized.
Product rotational state distributions for the O + NH (v i = 0, j i = 0) → H + NO reaction on all three PESs at E c = 0.1 eV.
Total DCSs for both (R2) and (R2PRIME) at three collision energies.
Relative energies (in eV) of the stationary points located on the PESs of three electronic states.
Numerical parameters used in the quantum mechanical wave packet calculations. (Atomic units are used unless stated otherwise.)
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