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The hydrogen abstraction reaction . II. Theoretical investigation of the kinetics and dynamics
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10.1063/1.3132594
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Affiliations:
2 Department of Chemistry, Physical Chemistry, University of Gothenburg, Sweden
a) Electronic mail: joaquin@unex.es.
b) Electronic mail: nyman@chem.gu.se.
J. Chem. Phys. 130, 184315 (2009)
/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

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.

FIG. 2.

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

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.

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.

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.

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.

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

Table I.

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

Table II.

Reverse rate constants for the reaction (, in ).

Table III.

Equilibrium constants for the gas-phase reaction.

Table IV.

KIEs for some deuterated reactions.

Table V.

Reaction cross section at different collision energies.

Table VI.

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

/content/aip/journal/jcp/130/18/10.1063/1.3132594
2009-05-14
2014-04-19

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