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State-to-state quantum dynamics of the H + HBr reaction: Competition between the abstraction and exchange reactions
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10.1063/1.3589407
/content/aip/journal/jcp/134/18/10.1063/1.3589407
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3589407

Figures

Image of FIG. 1.
FIG. 1.

Total reaction probabilities as a function of the collision energies for the H + HBr (υ i = 0, j i = 0) → H2 + Br abstraction reaction (upper panel) and the H + HBr (υ i = 0, j i = 0) → HBr + H exchange reaction (lower panel) at several J values.

Image of FIG. 2.
FIG. 2.

Comparison of the J = 0 reaction probabilities with previous theoretical results of Fu and Zhang (Ref. 37). The upper and lower panels are for the abstraction and exchange channels, respectively.

Image of FIG. 3.
FIG. 3.

(2J + 1) weighted opacity functions for both abstraction (upper panel) and exchange (lower panel) reactions at four collision energies.

Image of FIG. 4.
FIG. 4.

Comparison of the total ICSs for abstraction and exchange reactions with previous theoretical results of Fu and Zhang (Ref. 37).

Image of FIG. 5.
FIG. 5.

Product rotational state distributions for the abstraction reaction at three collision energies.

Image of FIG. 6.
FIG. 6.

Product rotational state distributions for the exchange reaction at three collision energies.

Image of FIG. 7.
FIG. 7.

Comparison of the calculated rotational state distributions (υ f = 0, 1, and 2) for the abstraction reaction with the experimental results (Ref. 14).

Image of FIG. 8.
FIG. 8.

Comparison of the calculated rotational state distributions (υ f = 0, 1) for the exchange reaction with the experimental results (Ref. 13). The solid line is the linear fits to the experimental data.

Image of FIG. 9.
FIG. 9.

Total DCSs for both abstraction (upper panel) and exchange (lower panel) reactions at four collision energies.

Tables

Generic image for table
Table I.

Numerical parameters used for the H + HBr → H + HBr exchange reaction in the wave packet calculations. (Atomic units are used unless stated otherwise.)

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/content/aip/journal/jcp/134/18/10.1063/1.3589407
2011-05-09
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-to-state quantum dynamics of the H + HBr reaction: Competition between the abstraction and exchange reactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/18/10.1063/1.3589407
10.1063/1.3589407
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