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Accurate potential energy surface and quantum reaction rate calculations for the reaction
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10.1063/1.2189223
/content/aip/journal/jcp/124/16/10.1063/1.2189223
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/16/10.1063/1.2189223

Figures

Image of FIG. 1.
FIG. 1.

Ratios of thermal rate constants calculated with different numbers of single-particle functions. Results relative to a reference 7DH-calculation as specified in Table V: Panel (a) shows the dependence on , , . Panel (b) displays the dependence on , and .

Image of FIG. 2.
FIG. 2.

The flux correlation function calculated in the 7DH approximation. Results employing different numbers of Lanczos iterations are displayed.

Image of FIG. 3.
FIG. 3.

Ratios of thermal rate constants calculated with different numbers of single-particle functions. Results for different values of , , and relative to results for in the respective coordinate are displayed.

Image of FIG. 4.
FIG. 4.

Thermally weighted cumulative reaction probabilities (with a reference temperature ) calculated for PESs using an increasing number of reference points.

Image of FIG. 5.
FIG. 5.

Ratios of thermal rate constants calculated for PESs using an increasing number of reference points relative to the result for the MEP-PES.

Image of FIG. 6.
FIG. 6.

The flux-flux correlation function: accurate quantum dynamics results for the full PES, the MEP-PES, and approximate 7DH-results for the MEP-PES are displayed.

Image of FIG. 7.
FIG. 7.

The cumulative reaction probability : results from accurate quantum dynamics calculations for the full PES (thick solid line) and the MEP-PES (dotted line) are displayed as well as approximate 7DH results for the MEP PES (dashed line). For the full PES, the individual contributions to resulting from the thermal flux eigenstates are also shown (thin solid lines).

Image of FIG. 8.
FIG. 8.

Arrhenius plot of the thermal rate constant. Different theoretical (lines) and experimental (symbols) results discussed in the text are presented.

Tables

Generic image for table
Table I.

Wave function representation [see Eqs. (6) and (7)].

Generic image for table
Table II.

CCSD(T) energies relative to the reactant asymptote in kcal/mol.

Generic image for table
Table III.

Geometries of the stationary points.

Generic image for table
Table IV.

Harmonic frequencies (in ) for the transition state (TS) and the methane reactant (irreducable representation in parenthesis mark degenerate modes).

Generic image for table
Table V.

Single-particle function bases used as references in the convergence tests and finally selected basis set.

Generic image for table
Table VI.

Thermal rate constants calculated accurately for the accurate PES and the MEP-PES and results of the (harmonic) transition state theory.

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/content/aip/journal/jcp/124/16/10.1063/1.2189223
2006-04-26
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/16/10.1063/1.2189223
10.1063/1.2189223
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