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Nonadiabatic effects in the reaction
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10.1063/1.2202826
/content/aip/journal/jcp/125/13/10.1063/1.2202826
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2202826
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Theoretical integral cross sections for the reaction over a range of collision energies, together with time-independent quantum mechanical (TIQM) values at collision energy and (Ref. 20). The dashed lines with open circles represent the TIQM results, and the dotted lines indicate the single-surface calculations based on the adiabatic ground state of DMBE PES while the solid lines are the results from two coupled diabatic surfaces.

Image of FIG. 2.
FIG. 2.

Experimental and theoretical relative distributions for the reaction . Dashed lines with open circles and error bars represent the experimental results (Ref. 20), and dotted lines indicate the single-surface calculations while solid lines are the results from two coupled diabatic surfaces.

Image of FIG. 3.
FIG. 3.

The differences of mean rotational energies for HD as a function of collision energy; one is between two sets of calculations, the other is between experiment and single-surface calculations (see text). The solid line and open circles correspond to the former difference, and the dashed line with open stars corresponds to the latter one.

Image of FIG. 4.
FIG. 4.

Integral cross sections for ; up and down panels correspond to collision energy and , respectively. The dotted lines with open circles indicate the single-surface calculations, while the solid lines and crosses are the results from two coupled diabatic surfaces.

Image of FIG. 5.
FIG. 5.

Comparison between the one-surface (in dotted) and two-surface (in solid) results as a function of collision energy over the energy range for the reaction . (a) Zero-total angular momentum total reaction probabilities; (b) integral cross sections.

Image of FIG. 6.
FIG. 6.

Results for the reaction calculated as a function of collision energy on two coupled diabatic surfaces over the energy range . The dotted line corresponds to results obtained with the wave packet initialized in , the dashed line to those initialized in , and the solid line to the sum of the previous two. (a) Zero-total angular momentum total reaction probabilities; (b) integral cross sections.

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/content/aip/journal/jcp/125/13/10.1063/1.2202826
2006-10-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonadiabatic effects in the H+D2 reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2202826
10.1063/1.2202826
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