Representation of the geometrical parameters used for the optimal reaction pathway.
The relative energetic position diagram of the reactants, the intermediate, and the final products. Dotted lines represent the experimental values and full lines represent the calculated values. Dashed line represents an experimental estimated value.
Al (, , and ) with interaction potential energy curves vs insertion angle toward the intermediate product. Slope lines at the corresponding energies are shown at each avoided crossing.
Relations as much for energies as for wave functions at the CP.
Dissociation curves of the intermediate molecule toward the and final products.
The geometry of the system is exhibited at the symmetry. The main axis is located at the aluminum metal atom. Vectors [, , , , and , whose magnitudes are , , , and in a.u.], needed for calculating 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.
The relative energies of the reactants, the intermediate, and the final products (in ).
TPs, slope (s), and energy are given in the graph of Fig. 3.
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