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Six-dimensional quantum dynamics of and of scattering from Cu(111)
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10.1063/1.1902944
/content/aip/journal/jcp/122/21/10.1063/1.1902944
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/21/10.1063/1.1902944

Figures

Image of FIG. 1.
FIG. 1.

Reaction probabilities computed for , using the DZ PES (Ref. 50 ) (dotted line) and the ER PES (Ref. 56 ) (solid line) and compared with a curve for fitted to dissociative adsorption measurements 1 (dashed line). The results are shown as a function of normal incidence energy.

Image of FIG. 2.
FIG. 2.

Same as Fig. 1 , except for .

Image of FIG. 3.
FIG. 3.

Two-dimensional [in ] normal mode analysis for bridge to center dissociation, for the DZ PES (Ref. 50 ) (a)–(c) and the ER PES (Ref. 56 ) (d)–(f). In all cases, is taken parallel to the surface, and results are shown as a function of the reaction path coordinate , which is large and negative in the gas phase, and is large and positive for chemisorbed atoms that are far apart. Shown are the potential along the minimum energy path (full line) and the zero-point energy of the vibrational mode perpendicular to the reaction path [dashed line, panels (a) and (d)], the effective potentials for motion along the reaction path for (full line) and [dashed line, panels (b) and (e)], and the force constant (full line) and the reduced mass (dashed line) associated with the normal mode for motion perpendicular to the reaction path [panels (c) and (f)]. In the panels, full curves are referenced to the axes on the left and dashed curves to axes on the right.

Image of FIG. 4.
FIG. 4.

Probabilities computed for the dissociation (solid line), the vibrationally elastic scattering (dotted line), the excitation to (dashed line), and the deexcitation to (dash-dot line) of scattering from the DZ PES (Ref. 50 ) under normal incidence.

Image of FIG. 5.
FIG. 5.

Same as Fig. 4 , except for the ER PES (Ref. 56 ).

Image of FIG. 6.
FIG. 6.

Same as Fig. 2 , except for and three differently fitted curves (Refs. 3, 12, and 43 ). Also plotted are the reaction probabilities measured directly in seeded beam experiments performed at normal incidence (open circles) (taken from Fig. 1 of Ref. 2 ; note that, wherever possible, we selected the results for the lowest nozzle temperature). These reaction probabilities also contain a contribution from .

Image of FIG. 7.
FIG. 7.

Reaction probabilities computed for (solid line) and for (dashed line) scattering from the DZ PES (Ref. 50 ) under normal incidence.

Image of FIG. 8.
FIG. 8.

Same as Fig. 7 , except for the ER PES (Ref. 56 ).

Tables

Generic image for table
Table I.

Scattering parameters.

Generic image for table
Table II.

Vibrational efficacies computed using model I, model II, and six-dimensional quantum dynamics. The experimental value is 0.46 (Ref. 1 ).

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/content/aip/journal/jcp/122/21/10.1063/1.1902944
2005-06-03
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu(111)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/21/10.1063/1.1902944
10.1063/1.1902944
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