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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
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Affiliations:
1 Firat University, Department of Physics, 23169 Elazi [$\tilde{g}$] , Turkey
2 Department of Chemistry, University of Maryland, College Park, Maryland 20742, USA
a) Electronic mail: nbulut@firat.edu.tr.
b) Author to whom correspondence should be addressed. Electronic mail: jklos@umd.edu.
c) Electronic mail: mha@umd.edu.
J. Chem. Phys. 136, 104304 (2012)
/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

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.

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 .

FIG. 3.

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

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.

FIG. 5.

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

## Tables

Table I.

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

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).

/content/aip/journal/jcp/136/10/10.1063/1.3692328
2012-03-12
2014-04-25

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