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Potential energy surface for the reaction: Kinetics and dynamics study
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10.1063/1.1874992
/content/aip/journal/jcp/122/13/10.1063/1.1874992
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1874992

Figures

Image of FIG. 1.
FIG. 1.

Potential energy surface and contour plots for the gas-phase reaction.

Image of FIG. 2.
FIG. 2.

Arrhenius plot of against the reciprocal of the temperature (K) in the range 300–900 K for the forward thermal reaction.

Image of FIG. 3.
FIG. 3.

Curvature elements . Coupling along the MEP between the reaction coordinate and the reactive mode.

Tables

Generic image for table
Table I.

Reactant and product properties calculated using the analytical PES. Distances in angstroms, angles in degrees, frequencies in , and energies in .

Generic image for table
Table II.

Saddle point properties calculated at several levels. Distances in angstroms, angles in degrees, frequencies in , and energies in . is the abstracted chlorine. Symmetry .

Generic image for table
Table III.

Forward rate constants and transmission coefficients for the reaction.

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/content/aip/journal/jcp/122/13/10.1063/1.1874992
2005-04-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy surface for the CCl4+H→CCl3+ClH reaction: Kinetics and dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1874992
10.1063/1.1874992
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