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A theoretical approach to the photochemical activation of matrix isolated aluminum atoms and their reaction with methane
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10.1063/1.3499813
/content/aip/journal/jcp/133/17/10.1063/1.3499813
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499813

Figures

Image of FIG. 1.
FIG. 1.

Representation of the geometrical parameters used for the optimal reaction pathway.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

Relations as much for energies as for wave functions at the CP.

Image of FIG. 5.
FIG. 5.

Dissociation curves of the intermediate molecule toward the and final products.

Image of FIG. 6.
FIG. 6.

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 .

Tables

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.

The relative energies of the reactants, the intermediate, and the final products (in ).

Generic image for table
Table III.

TPs, slope (s), and energy are given in the graph of Fig. 3.

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/content/aip/journal/jcp/133/17/10.1063/1.3499813
2010-11-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical approach to the photochemical activation of matrix isolated aluminum atoms and their reaction with methane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3499813
10.1063/1.3499813
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