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Accurate time dependent wave packet calculations for the N + OH reaction
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10.1063/1.3633240
/content/aip/journal/jcp/135/10/10.1063/1.3633240
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3633240

Figures

Image of FIG. 1.
FIG. 1.

TIQM and WP total reaction probabilities as a function of collision energy for total angular momentum J = 0 calculated for the N + OH(v = 0, j = 0)→ NO + H reaction.

Image of FIG. 2.
FIG. 2.

TIQM and WP vibrational state resolved probabilities as a function of collision energy for the N + OH(v = 0, j = 0)→ H + NO(v′) reaction.

Image of FIG. 3.
FIG. 3.

TIQM and WP product vibrational distributions as selected (0.05, 0.1 eV) collision energies.

Image of FIG. 4.
FIG. 4.

WP total reaction probabilities as a function of collision energy for the N + OH(v = 0, j = 0)→ H + NO reaction at selected J values.

Image of FIG. 5.
FIG. 5.

Opacity function or reaction probability in terms of the total angular momentum J calculated at some selected (0.01, 0.05, 0.1, 0.5 eV) collision energies obtained by the WP method and QCT approach.

Image of FIG. 6.
FIG. 6.

QCT and WP integral cross sections as a function of collision energy for the N + OH(v = 0, j = 0)→ H + NO.

Image of FIG. 7.
FIG. 7.

WP product vibrational integral cross sections as a function of collision energy.

Image of FIG. 8.
FIG. 8.

WP and QCT product vibrational distributions for the N + OH(v = 0, j = 0) → H + NO(v′) reaction at 0.05 and 0.1 eV collision energies.

Image of FIG. 9.
FIG. 9.

Dependence on the collision energy of the average fraction of the total available energy in the product motion for rotation, vibration, and translation() for the N + OH(v = 0, j = 0) →NO + H reaction.

Image of FIG. 10.
FIG. 10.

Comparisons between calculated and experimental rate constants as a function of temperature.

Tables

Generic image for table
Table I.

Parameters used in the wave packet calculations (all distances are given in angstroms units unless otherwise specified).

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/content/aip/journal/jcp/135/10/10.1063/1.3633240
2011-09-09
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate time dependent wave packet calculations for the N + OH reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3633240
10.1063/1.3633240
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