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The hydrogen abstraction reaction . II. Theoretical investigation of the kinetics and dynamics
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10.1063/1.3132594
/content/aip/journal/jcp/130/18/10.1063/1.3132594
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/18/10.1063/1.3132594

Figures

Image of FIG. 1.
FIG. 1.

Arrhenius plots of for the forward thermal rate constants against the reciprocal of temperature (K) in the range of 250–2000 K. Solid line: PES-2008. Dashed line: PES-2002. Dotted line: experimental values from Ref. 48. The value at 300 K is extrapolated for comparison purposes exclusively.

Image of FIG. 2.
FIG. 2.

Vibrationally adiabatic curves in as a function of the reaction coordinate , in bohr. Solid line: PES-2008. Dashed line: PES-2002.

Image of FIG. 3.
FIG. 3.

Same as Fig. 1, but for the reverse reaction, . Solid line: PES-2008. Dashed line: PES-2002. Dotted line: experimental values from Ref. 49.

Image of FIG. 4.
FIG. 4.

Rotational populations at 1.5 eV for HD in the reaction, computed using the HB-DZPE histogram, for the (solid line) and (dotted line) vibrational states.

Image of FIG. 5.
FIG. 5.

product angular distribution (with respect to the incident H) for the reaction. Solid line: QCT results at 0.7 eV. Dotted line: QM results at 0.65 eV.

Image of FIG. 6.
FIG. 6.

product angular distribution (with respect to the incident H) for the reaction at 1.2 eV. Solid line: QCT results. Dotted line: QM results. Dashed line: experimental results from Refs. 72, 85, and 86.

Image of FIG. 7.
FIG. 7.

product angular distribution (with respect to the incident H) for the reaction at 1.2 eV on the PES-2008 surface for different HD product rotational quantum numbers. Solid line: , 1. Dashed line: . Dotted line: .

Tables

Generic image for table
Table I.

Forward rate constants and transmission coefficients for the reaction (, in ).

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Table II.

Reverse rate constants for the reaction (, in ).

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Table III.

Equilibrium constants for the gas-phase reaction.

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Table IV.

KIEs for some deuterated reactions.

Generic image for table
Table V.

Reaction cross section at different collision energies.

Generic image for table
Table VI.

Product energy partitioning (percentages) (maximum error bar calculated in this work, ±1) for the reaction at 1.5 eV.

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/content/aip/journal/jcp/130/18/10.1063/1.3132594
2009-05-14
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The hydrogen abstraction reaction H+CH4. II. Theoretical investigation of the kinetics and dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/18/10.1063/1.3132594
10.1063/1.3132594
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