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A quasiclassical trajectory study of the reaction: The role of rotational energy
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10.1063/1.3303202
/content/aip/journal/jcp/132/4/10.1063/1.3303202
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3303202

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the PES of the title reaction. Energy values are referred to limit, contours start at being equally spaced by . The “x” axis represent the distance, “y” axis represent distance while the remaining four variables are partially relaxed around HOSO global minimum configuration.

Image of FIG. 2.
FIG. 2.

Excitation functions for selected rotational combinations of the reactants. Solid lines represents the fitting of the calculated values to Eqs. (8) and (10).

Image of FIG. 3.
FIG. 3.

Normalized cross section versus rotational quantum number for the lowest five translational energies studied in this work.

Image of FIG. 4.
FIG. 4.

Normalized cross section versus total rotational excitation energy of the reactants . Panels on top stand for low translational energies and bottom panels represent high translational energies studied in this work. Solid lines represent the trend of each set of points.

Image of FIG. 5.
FIG. 5.

Rate constant for the title reaction. Experimental data with the corresponding error bars are represented. Shaded region stands for rotationally averaged results obtained in this work; QCT and produces lower an upper limits, respectively.

Tables

Generic image for table
Table I.

Summary of trajectory calculations for selected rotational combinations of the reactants.

Generic image for table
Table II.

Coefficientsa from the fitting of the cross section and recrossing factor to functions in Eqs. (8) and (10), respectively. The total rotational excitation energy of the reactants is presented in the second column.

Generic image for table
Table III.

Rate constant (in ) for the reaction. Experimental results are from the work of Blitz et al.(Ref. 10) except when indicated.

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/content/aip/journal/jcp/132/4/10.1063/1.3303202
2010-01-27
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3303202
10.1063/1.3303202
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