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Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces
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10.1063/1.4766355
/content/aip/journal/jcp/137/19/10.1063/1.4766355
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766355

Figures

Image of FIG. 1.
FIG. 1.

Integral cross sections for the D + DBr(υ0 = 0, j 0 = 0) → Br(Br*) + D2 reaction vs collision energy. For clarity, the result for the D + DBr (υ0 = 0, j 0 = 0) → Br* + D2 reaction is multiplied by 10.

Image of FIG. 2.
FIG. 2.

Integral cross sections for the H + HBr(υ0 = 0, j 0 = 0) → Br(Br*) + H2 reaction vs collision energy. For clarity, the result for the H + HBr (υ0 = 0, j 0 = 0) → Br* + H2 reaction is multiplied by 10.

Image of FIG. 3.
FIG. 3.

The ratio of the cross sections of the D + DBr → Br* + D2 reaction to that of the D + DBr → Br + D2 reaction, in comparison with the ratio obtained from the H + HBr reaction.

Image of FIG. 4.
FIG. 4.

The ratio of the J = 0 probabilities of the D + DBr → Br* + D2 reaction to those of the D + DBr → Br + D2 reaction, in comparison with the ratio obtained from the H + HBr reaction. The solid dark line takes into account all the off-diagonal couplings in the dynamical calculations, while the red dashed line ignores the coupling V1 and V2 for H + HBr reaction. The solid blue line takes into account all the off-diagonal couplings in the dynamical calculations, while the red dotted line ignores the coupling V1 and V2 for D + DBr reaction.

Image of FIG. 5.
FIG. 5.

Arrhenius plot of calculated rate constants for the D + DBr(v = 0, j = 0) → Br(Br*) + D2 abstraction reaction on our PESs, in comparison with experimental results. The solid line is our calculated result, and the circles and triangle are the experimental results.34,35

Tables

Generic image for table
Table I.

Spectroscopic constants for the diatomic molecules.

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/content/aip/journal/jcp/137/19/10.1063/1.4766355
2012-11-21
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766355
10.1063/1.4766355
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