Cross sections for reaction of with as a function of kinetic energy in the center-of-mass frame (lower axis) and laboratory frame (upper axis). Results are shown for produced with (a), (b), and no quenching gases (c) added to the flow tube source.
Correlation of bond energies with those for the organic analogs, . values are from Table II and include both experiment (closed circles) and theory (open circles). Data for and (taken from Refs. 19 and 64–68) are shown by the triangles and squares. The lines are linear regression fits to the experiment data constrained to pass through the origin to emphasize the bond-order correlations.
potential energy surfaces derived from theoretical results at the level (see Table S3). Singlet and triplet surfaces are indicated by the full and dashed lines, respectively. Energies on the left are relative to the ground state asymptote, whereas those on the right are referenced to the intermediate. The long dashed line schematically shows the results of the relaxed potential energy surface scan given in Fig. 4 more quantitatively.
Relaxed potential energy surface scan along the singlet surface for dehydrogenation of and derived from theoretical results at the level. The energies are relative to the ground state asymptote. On the left, the surface for bringing two hydrogen atoms to within are shown, whereas the right panel shows removal of from this distorted methane.
Structures of several intermediates and transition states along the singlet surface of the system calculated at the level of theory. Bond lengths shown are in angstroms and HAuC bond angles are in degrees.
Structures of several intermediates and transition states along the triplet surface of the system calculated at the level of theory. Bond lengths shown are in angstroms and HAuC bond angles are in degrees.
Parameters of Eq. (1) used in modeling the reaction cross sections.
Comparison of experimental and theoretical thermochemistry for and species.
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