Contour plots of the potential energy surface for the four different S-H-H angles in internal coordinates (180°, 120°, 90°, and 60°). Energies here are given in kcal/mol and interatomic distances in bohrs. The spacing between the contour lines is 5 kcal/mol. The dotted line is 0 kcal/mol relative to the energy of the reactant H + HS. At the linear geometry, another line (2 kcal/mol) is presented.
Similar to Figure 1, but for the four different H-S-H angles in internal coordinates and another line (7 kcal/mol) is presented at the linear geometry.
Comparison of the calculated reaction probabilities for total angular momentum J = 0 between the QCT and TDWP calculations for the abstraction and exchange reaction over the collision energy range of 0.0 to 2.0 eV.
A comparison between the CC and CS probabilities in the collision energy range of 0.0−2.0 eV for initial quantum numbers v 0 = 0 and j 0 = 0, and the total momentum J = 10, 20, 30, 40, 50, and 60 for the abstraction channel.
Same as for Fig. 4 except for the exchange channel and the total momentum J = 10, 20, 30, and 40.
A comparison between the CC and CS cross section in the collision energy range of 0.0−2.0 eV for the abstraction and exchange-reaction.
The reaction cross sections of H + HS (v = 0, 1, j = 0) for the abstraction and exchange as a function of collision energy.
Ab initio H (2 S) + HS (2Π) energies for special geometries.
H (2 S) + HS (2Π) saddle-point and asymptotic configuration energies.
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