Contour plots of the PES for the four different Ne–H–H angles in internal coordinates (180°, 120°, 90°, and 60°). Energies here are given in eV and interatomic distances in bohr. The spacing between the contour lines is 0.10 eV; the highest contour line is explicitly given. The dotted line is 0 eV relative to the energy of the reactant .
The present minimum energy pathways (solid lines) are compared with the ones from Ref. 11 (dotted lines). The energies are given in eV.
A comparison between the CC and CS probabilities in the collision energy range of 0.5–1.5 eV for initial quantum numbers , , and , and for total angular momenta (a) , (b) , (c) , (d) , (e) , and (f) .
A comparison between the CC and CS cross section in the collision energy range of 0.5–1.5 eV for and and (a) ; (b) ; (c) ; and (d) averaged.
The reaction probabilities of for as a function of total energy.
Comparison between the present cross sections (CC, solid line; CS, short dashed line) in and the experimental cross sections (filled circles) of Zhang et al. (Ref. 4)for and . The deconvoluted LOC cross-section curve (dotted line) and corrected QCT cross sections (QCT corr, open circles) (Ref. 4) are also shown in the figure.
Dissociation energies and equilibrium distances of the two-body terms (energies are given in eV, interatomic distances in bohr, and frequencies in ).
Comparison of the well depth and location for collinear geometry. ( is the distance of Ne–H and is the H–H distance. Distances are in bohr, energies in eV, and frequencies in ).
Parameters for the quantum calculations (all quantities are given in a.u., unless otherwise indicated).
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