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Nonadiabatic effects in the exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
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10.1063/1.3089724
/content/aip/journal/jcp/130/14/10.1063/1.3089724
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/14/10.1063/1.3089724

Figures

Image of FIG. 1.
FIG. 1.

The converged total reaction cross sections as a function of total energy over the range of threshold −3.0 eV for the hydrogen exchange reaction . The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed, dotted, and dashed-dotted lines are the results obtained on , on and the sum over and , respectively, calculated from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects. The atoms were assumed distinguishable in all the calculations presented in this paper.

Image of FIG. 2.
FIG. 2.

(a) The state-to-state reaction probabilities as a function of total energy in the range of threshold −3.0 eV for the hydrogen exchange reaction with total angular momentum , 10, 20, 30, 40, and 50. (b) The corresponding total reaction probabilities as a function of total energy over the range of threshold –3.0 eV summed over all final product states. The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed, dotted, and dashed-dotted lines are the results obtained on , on and the sum over and , respectively, calculated from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 3.
FIG. 3.

The converged state-to-state ICSs over the total energy range of threshold −3.0 eV. (a) For the product quantum states , , 2, 4, 6. (b) For the product quantum states , , 3, 5, 7. The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed, dotted, and dashed-dotted lines are the results on , on and the sum over and , respectively, calculated from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 4.
FIG. 4.

Same as Fig. 3, but for product vibrational state .

Image of FIG. 5.
FIG. 5.

Same as Fig. 3, but for product vibrational state .

Image of FIG. 6.
FIG. 6.

Same as Fig. 3, but for product vibrational state .

Image of FIG. 7.
FIG. 7.

Product rotational distributions for vibrational levels , 1, 2, and 3 at , 2.0, 2.3, 2.5, 2.8, and 3.0 eV. The solid line with open circles is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed line is the result summed over and from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 8.
FIG. 8.

The converged state-to-state DCSs as a function of scattering angle at , 2.0, 2.5, and 3.0 eV for product states , (a) , 6 and (b) , 7. The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed line is the result summed over and from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 9.
FIG. 9.

The full state-to-state DCSs as a function of scattering angle at , 2.0, 2.5, and 3.0 eV for product states , (a) , 4 and (b) , 5. The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed line is the result summed over and from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 10.
FIG. 10.

The full state-to-state DCSs as a function of scattering angle at , 2.0, 2.5, and 3.0 eV for product states (a) , ; , and (b) , ; , . The solid line is the result from the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed line is the result summed over and from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Image of FIG. 11.
FIG. 11.

The converged state-to-state DCSs as a function of total energy over the total energy range of threshold −3.0 eV at three scattering angles 0°, 90°, and 180° for eight product states (0,0), (1,0), (1,1), (2,0), and (2,6), (2,7), (3,4), (3,7). The solid line is the result of the one-adiabatic-electronic-state scattering calculation without nonadiabatic effects, the dashed line is the result summed over and from the two-coupled-diabatic-electronic-state scattering calculation with nonadiabatic effects.

Tables

Generic image for table
Table I.

Numerical parameters used in the DIFFREALWAVE code for the reaction.

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/content/aip/journal/jcp/130/14/10.1063/1.3089724
2009-04-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/14/10.1063/1.3089724
10.1063/1.3089724
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