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State-to-state reaction probabilities within the quantum transition state framework
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10.1063/1.3684631
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Affiliations:
1 Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, D-33615 Bielefeld, Germany
2 Departament de Química Física, Institut de Química Teòrica de la UB (IQTCUB), Universitat de Barcelona, Martí Franqués 1, 08028 Barcelona, Spain
a) Electronic mail: rwelsch@uni-bielefeld.de.
b) Electronic mail: uwe.manthe@uni-bielefeld.de.
J. Chem. Phys. 136, 064117 (2012)
/content/aip/journal/jcp/136/6/10.1063/1.3684631
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3684631

## Figures

FIG. 1.

Cumulative reaction probability of D + H2 → DH + H(J = 0) calculated in the two different Jacobi coordinate systems with the second dividing surface located at R d = 7.5 bohr or bohr and by summing all state-to-state reaction probabilities. The ABC results are given as symbols.

FIG. 2.

State-to-state reaction probability for D + H2(ν = 0, j = 0) → H + DH(ν′ = 0, j′ = 0) calculated using different numbers of eigenstates of the thermal flux operator. The ABC results are given as symbols.

FIG. 3.

Partial summed state-to-state reaction probabilities for D + H2(ν = 0, j = 0) → H + DH(ν′ = all, j′). The ABC results are given as symbols.

FIG. 4.

Partial summed state-to-state reaction probabilities for D + H2(ν = 0, 1, j = 0) → H + DH(ν′, j′ = all). The ABC results are given as symbols.

FIG. 5.

State-to-state reaction probabilities for D + H2(ν = 0, j = 0) → H + DH(ν′ = 0, j′). The ABC results are given as symbols.

FIG. 6.

State-to-state reaction probabilities for D + H2(ν = 0, 1, j = 0) → H + DH(ν′, j′ = 0). The ABC results are given as symbols.

FIG. 7.

State-to-state reaction probabilities for D + H2(ν = 0, j = 3) → H + DH(ν′ = 0, j′). The ABC results are given as symbols.

## Tables

Table I.

Number of grid points (N) and SPFs (n) used in the flux eigenstate calculation.

Table II.

Eigenvalues of the thermal flux operator.

Table III.

Number of grid points (N) and SPFs (n) used in the propagation to the reactant and product asymptotic region.

Table IV.

Parameters used in the ABC calculation.

/content/aip/journal/jcp/136/6/10.1063/1.3684631
2012-02-14
2014-04-16

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