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Seven-dimensional quantum dynamics study of the reaction
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10.1063/1.2739512
/content/aip/journal/jcp/126/21/10.1063/1.2739512
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/21/10.1063/1.2739512

Figures

Image of FIG. 1.
FIG. 1.

Jacobi coordinates of the model for reaction.

Image of FIG. 2.
FIG. 2.

Potential energy along the ammonia inversion path. The abscissa axis shows the deviation from planarity of the molecule, and the zero of energy is set to the minimum geometry structure of ammonia. Dashed line: potential energy surface from Ref. 48 with the term; solid line: potential energy surface from Ref. 48 without the term; and dotted line: potential energy surface from Ref. 59.

Image of FIG. 3.
FIG. 3.

(a) Total reaction probability for the reaction from the eight initial states as a function of translational energy. (b) Same as (a) except plotted as a function of total energy.

Image of FIG. 4.
FIG. 4.

(a) Integral cross sections for the reaction from the eight initial states as a function of translational energy. (b) Same as (a) except plotted as a function of total energy.

Image of FIG. 5.
FIG. 5.

(a) Arrhenius plot of the TST thermal rate constants and TDWP thermal and initial state-selected rate constants. (b) Arrhenius plot of the TST thermal rate constants and TDWP thermal and initial state-selected rate constants for high temperature.

Tables

Generic image for table
Table I.

Vibrational frequencies and changes in potential energy of the reactants, products, and saddle point of the hydrogen abstraction reaction reaction computed using the potential energy surface from Ref. 48 with and without the term.

Generic image for table
Table II.

Semiclassical small-curvature tunneling factors computed using the potential energy surface from Ref. 48 with and without the term.

Generic image for table
Table III.

Thermal rate constant for the reaction, in . The TST rate constant are computed using the potential energy surface from Ref. 48 with and without the term. The QCT and TDWP thermal rate constant are computed using the potential erergy surface without the term. Experimental rate constant from Ref. 66.

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/content/aip/journal/jcp/126/21/10.1063/1.2739512
2007-06-07
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Seven-dimensional quantum dynamics study of the H+NH3→H2+NH2 reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/21/10.1063/1.2739512
10.1063/1.2739512
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