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Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12 A potential energy surface
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10.1063/1.3692328
/content/aip/journal/jcp/136/10/10.1063/1.3692328
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692328

Figures

Image of FIG. 1.
FIG. 1.

Total reaction probabilities as a function of collision energy calculated using the time-dependent wave packet method for selected J values and initial rotational states of the HCl (v = 0, j) reagent for the title reaction.

Image of FIG. 2.
FIG. 2.

Final state-resolved reaction probabilities for the F + HCl (v = 0, j = 0) → Cl + HF (v , j ) reactive collisions at J = 0. Top panel shows probabilities summed over product rotational states for given final vibrational state v .

Image of FIG. 3.
FIG. 3.

Total initial rotational state-selected reaction probabilities for the F + HCl (v = 0, j) → Cl + HF reactive collisions at J = 0.

Image of FIG. 4.
FIG. 4.

Integral cross sections as a function of collision energy and initial rotational state of HCl for the F + HCl (v = 0, j) reaction calculated by the wave packet method. The labels on the right y axis are to help to distinguish lines in case of the b/w printer.

Image of FIG. 5.
FIG. 5.

Initial state-resolved (top panel) and thermal (bottom panel) rate constants.

Tables

Generic image for table
Table I.

Parameters used in the wave packet calculations (all parameters are given in Å unless otherwise specified).

Generic image for table
Table II.

Parameters used in the time-independent ABC calculations for total angular momentum quantum numbers J = 0 and J = 80 (all parameters are given in Å unless otherwise specified).

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/content/aip/journal/jcp/136/10/10.1063/1.3692328
2012-03-12
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692328
10.1063/1.3692328
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