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Quantum dynamics of the reaction
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10.1063/1.3271795
/content/aip/journal/jcp/132/1/10.1063/1.3271795
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3271795

Figures

Image of FIG. 1.
FIG. 1.

Energy contours of the DIMKP PES as functions of and for . The contours are spaced by 0.5 eV.

Image of FIG. 2.
FIG. 2.

Energy contours of the DIMKP PES as functions of and the Jacobi angle for . The contours are spaced by 0.01 eV.

Image of FIG. 3.
FIG. 3.

reaction probabilities for the reaction as a function of the collision energy (black curves) for the DIMKP (upper panel) and the XXZLG PESs (lower panel). Results of Lin et al. (Ref. 20) (red curves) and Hankel et al. (Ref. 23) (green curves) on the XXZLG PES are also included for comparison.

Image of FIG. 4.
FIG. 4.

Product rotational level resolved reaction probabilities for reaction evaluated using the DIMKP PES.

Image of FIG. 5.
FIG. 5.

Same as Fig. 4 but for the XXZLG PES (black curves). Results of Lin et al. (Ref. 20) (red curves) have also been included for comparison.

Image of FIG. 6.
FIG. 6.

reaction probability of the reaction as a function of the collision energy evaluated using the DIMKP PES.

Image of FIG. 7.
FIG. 7.

Same as Fig. 6 but for the XXZLG PES. Results of Lin et al. (Ref. 20) (red curves) and Hankel et al. (Ref. 23) (green curves) are also included for comparison.

Image of FIG. 8.
FIG. 8.

reaction probability for collisions as functions of the collision energy evaluated using the DIMKP PES.

Image of FIG. 9.
FIG. 9.

Same as Fig. 8 but for the XXZLG PES. Available results of Lin et al. (Ref. 20) (red curves) and Hankel et al. (Ref. 23) (green curves) are also included for comparison.

Image of FIG. 10.
FIG. 10.

Cumulative reaction probability as a function of the collision energy for DIMKP and XXZLG PESs. Results of Sultanov and Balakrishnan (Ref. 19) on the DMBE-IV PES have also been included for comparison.

Image of FIG. 11.
FIG. 11.

Thermal rate coefficient for the reaction evaluated using the DIMKP PES (upper panel) and the XXZLG PES (lower panel). Results of Baulch et al. (Ref. 36) and Wartnatz (Ref. 30) are also included for comparison.

Image of FIG. 12.
FIG. 12.

Partition function, as a function of the temperature for the DIMKP, DMBE-IV, and XXZLG PESs.

Image of FIG. 13.
FIG. 13.

Vibrational-level resolved rate coefficients for the reaction evaluated using the DIMKP PES (upper panel) and the XXZLG PES (lower panel).

Image of FIG. 14.
FIG. 14.

Cross sections for the reaction as functions of the collision energy. Experimental results of Keißler et al. (Ref. 46), Abu Bajeh et al. (Ref. 47), and Seeger et al. (Ref. 48) and theoretical results of Abu Bajeh et al. (Ref. 47) and Lin et al. (Ref. 25) are also shown.

Tables

Generic image for table
Table I.

cumulative reaction probability for the reaction for the DIMKP PES for different values of the matching distance , the number of hyperspherical channels , and the total energy .

Generic image for table
Table II.

Same as Table I but for the XXZLG PES.

Generic image for table
Table III.

Geometry and rotational constants of the complex at the transition state for the DIMKP, XXZLG, and DMBE-IV PESs.

Generic image for table
Table IV.

Parameters of the fitted rate coefficient for the DIMKP and XXZLG PESs along with corresponding values for the results of Baulch et al.(Ref. 36), Cohen and Westberg (Ref. 29), and Warnatz (Ref. 30) for .

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/content/aip/journal/jcp/132/1/10.1063/1.3271795
2010-01-04
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamics of the H+O2→O+OH reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/1/10.1063/1.3271795
10.1063/1.3271795
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