Potential energy map of the system. The numbers show relative energies (in kcal/mol) of various isomers and transition states as well as fragment pairs calculated at the level of theory.
Potential energy profile for the most favorable channels of the and reactions calculated at the level. The numbers indicate relative energies (in kcal/mol) of various species in kcal/mol.
Geometric scheme used for the scan of the potential energy surface along the entrance channel of the reaction.
Calculated thermal rate constants for the and reactions in comparison with experimental values for (from Ref. 34).
Schematic presentation of possible mechanisms of the reactions. Bold italic numbers show relative energies (or estimated energy range) of various structures in kcal/mol.
Relative energies (kcal/mol) of various fragment pairs in the system with respect to .
Calculated product branching ratios of the and reactions under single-collision conditions at different collision energies .
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