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A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the exchange reaction
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10.1063/1.2336224
/content/aip/journal/jcp/125/9/10.1063/1.2336224
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2336224
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Helicity distributions for an initial wave packet for at after transformation to product Jacobi body-fixed coordinates.

Image of FIG. 2.
FIG. 2.

(Color) Reaction probabilities for the reaction and as a function of collision energy, , obtained with the different theoretical methods employed in this work (top panel). EQM result is in black, QWP probability is in green, the SQM result is in blue, and the QCT result is in red. At the bottom panel, the same comparison is shown with the EQM and QWP probabilities smoothed by means of an energy convolution with a Gaussian function.

Image of FIG. 3.
FIG. 3.

(Color) Final vibrational-state-resolved reaction probabilities for the reaction and . Results for the case are shown at the bottom panel, at the middle panel, and at the top. Colors assigned to the EQM, QWP, SQM, and QCT methods as in Fig. 2.

Image of FIG. 4.
FIG. 4.

Reaction probabilities (, , 20, 30, and 40) for the reaction obtained by means of the ACS-QWP (in gray solid line), SQM (black dotted line), and QCT (black dashed line) approaches.

Image of FIG. 5.
FIG. 5.

Final rotational-state-resolved ICSs for the collisions at obtained with the EQM method (black triangles and solid lines), SQM approach (black circles and dashed lines), and the QCT method (empty diamonds with dotted lines).

Image of FIG. 6.
FIG. 6.

Total DCSs for the reaction at a collision energy of calculated by means of the EQM (gray solid line), SQM (black dashed line), and QCT (black dotted line) methods.

Image of FIG. 7.
FIG. 7.

Final rotational-state-resolved DCSs for the reaction (with ). Line types as in Fig. 6.

Image of FIG. 8.
FIG. 8.

Scattering angle-recoil velocity three-dimensional (3D) polar map for the exchange reaction calculated at using the EQM (left down), QCT (left top), and SQM (right middle) approaches. The axis of the QCT polar map has been multiplied by a factor of 6.

Image of FIG. 9.
FIG. 9.

Total DCSs for different maximum values of the total angular momentum retained in the partial wave expansion for the collision at obtained by means of the EQM, SQM, and QCT methods. Line types are as in Figs. 6 and 7.

Image of FIG. 10.
FIG. 10.

Reaction probability as a function of the total angular momentum, , at for the process. EQM results are shown in black line with triangles, ACS-QWP in light gray line with squares, SQM in dark gray line with circles, and QCT results are shown with black solid line.

Image of FIG. 11.
FIG. 11.

Same as Fig. 10 but for the final rotational state resolved reaction. In this case EQM results are in black squares, SQM in gray circles, and QCT probabilities in solid line.

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/content/aip/journal/jcp/125/9/10.1063/1.2336224
2006-09-06
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/9/10.1063/1.2336224
10.1063/1.2336224
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