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Transition probabilities for the Au (, , and ) with reaction
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Image of FIG. 1.
FIG. 1.

Geometrical parameters used for the optimal reaction pathway.

Image of FIG. 2.
FIG. 2.

Relative energetic position diagram of the reactants, the intermediate, and the final products. Dotted lines represent experimental values and full lines calculated values.

Image of FIG. 3.
FIG. 3.

(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.

Image of FIG. 4.
FIG. 4.

Dissociation curves of the intermediate towards the and final products.

Image of FIG. 5.
FIG. 5.

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.


Generic image for table
Table I.

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.

Generic image for table
Table II.

Relative energies of the reactants, the intermediate, and final products (in kcal/mol).

Generic image for table
Table III.

Transition probabilities (TP). Slope (s) and energy (E) are read in the graph of Fig. 3.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transition probabilities for the Au (S2, D2, and P2) with SiH4 reaction