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Adiabatic and non-adiabatic quantum dynamics calculation of O(1D) + D2 → OD + D reaction
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10.1063/1.3668084
/content/aip/journal/jcp/135/23/10.1063/1.3668084
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3668084

Figures

Image of FIG. 1.
FIG. 1.

Total reaction probabilities for the O + D2 reaction at J = 0 (black line) and J = 40 (red line) partial waves.

Image of FIG. 2.
FIG. 2.

Energy dependence of the initial state specified integral cross sections. (QCT result of 1A : pink squares, QM result of 1A ′′: green triangles, QCT result of 2A : blue circle).15 The dashed line is the experiment measurements of total ICS.40

Image of FIG. 3.
FIG. 3.

The temperature dependence of rate constants compared with experiment results.40–42

Image of FIG. 4.
FIG. 4.

Temperature dependence of kinetic isotope effect k(D)/k(H).

Tables

Generic image for table
Table I.

Numerical parameters used in the wave packet calculation (in atomic units, unless otherwise stated).

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/content/aip/journal/jcp/135/23/10.1063/1.3668084
2011-12-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adiabatic and non-adiabatic quantum dynamics calculation of O(1D) + D2 → OD + D reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3668084
10.1063/1.3668084
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