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Quantum dynamics of dissociative chemisorption of on Ni(111): Influence of the bending vibration
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10.1063/1.3491031
/content/aip/journal/jcp/133/14/10.1063/1.3491031
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3491031

Figures

Image of FIG. 1.
FIG. 1.

The transition state geometry of methane adsorbed on a Ni(111) surface as obtained using the ANEB method. The H atom is near the hcp-hollow site and the C atom is above a surface Ni atom.

Image of FIG. 2.
FIG. 2.

The 29 DFT points in the representation in the symmetry unique triangle of the unit cell. The small dots indicate the position of the carbon atoms in the symmetry unique triangle and the thick dashed line indicates the plane that we approximate as a mirror plane.

Image of FIG. 3.
FIG. 3.

Jacobi vectors for .

Image of FIG. 4.
FIG. 4.

Polyspherical coordinates for . Only the nonzero angles of our constrained model are represented.

Image of FIG. 5.
FIG. 5.

2D PES minimized on and .

Image of FIG. 6.
FIG. 6.

2D model dissociation probabilities. .

Image of FIG. 7.
FIG. 7.

3D model dissociation probabilities. : (solid), (small dash), (dot), , and (long dash).

Image of FIG. 8.
FIG. 8.

4D model dissociation probabilities. : (solid), (small dash), (dot), , and (long dash).

Image of FIG. 9.
FIG. 9.

4D model dissociation probabilities. , , degeneracy averaged over , (solid), (small dash), (dot), , and (long dash).

Image of FIG. 10.
FIG. 10.

4D model dissociation probabilities. , , , (solid), (small dash), (dot), , and (long dash).

Image of FIG. 11.
FIG. 11.

4D model dissociation probabilities. , , , (solid), (small dash), (dot), , and (long dash).

Tables

Generic image for table
Table I.

POTFIT parameters. In the table, is the number of natural potentials used for the degree (deg) of freedom and “contr” indicates that the contraction technique is used.

Generic image for table
Table II.

2D propagation parameters. The number of SPFs needed to reach the desired level of convergence depends on the vibrational state under investigation. For , only 15 SPFs in each degree of freedom are necessary to achieve a lowest natural orbital population .

Generic image for table
Table III.

3D propagation parameters. For , 24 SPFs in each mode are used to achieve the same order of accuracy.

Generic image for table
Table IV.

4D propagation parameters.

Generic image for table
Table V.

Vibrational efficacies at . means .

Generic image for table
Table VI.

Vibrational efficacies at . means . The results are for the 3D model.

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/content/aip/journal/jcp/133/14/10.1063/1.3491031
2010-10-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3491031
10.1063/1.3491031
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