Geometrical parameters used for the optimal reaction pathway.
Relative energetic position diagram of the reactants, the intermediate, and the final products. Dotted lines represent experimental values and full lines calculated values.
(a) Au (, , and ) with interaction potential energy curves vs the insertion angle towards the intermediate product Slope lines at the corresponding energies are shown at the avoided crossings. (b) Relations as much for energies as for wave functions at the CP.
Dissociation curves of the intermediate towards the and final products.
The geometry of the system is exhibited at symmetry. The main axis is located at the gold metal atom. Vectors to are built to calculate the moment of inertia.
Geometrical parameters of the intermediate product (in symmetry), the molecule and the transition state. Distances are in angstroms and angles in degrees, all of them are presented in Fig. 1.
Relative energies of the reactants, the intermediate, and final products (in kcal/mol).
Transition probabilities (TP). Slope (s) and energy (E) are read in the graph of Fig. 3.
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