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State-to-state reaction probabilities within the quantum transition state framework
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10.1063/1.3684631
/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

Image of FIG. 1.
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.

Image of FIG. 2.
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.

Image of FIG. 3.
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.

Image of FIG. 4.
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.

Image of FIG. 5.
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.

Image of FIG. 6.
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.

Image of FIG. 7.
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

Generic image for table
Table I.

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

Generic image for table
Table II.

Eigenvalues of the thermal flux operator.

Generic image for table
Table III.

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

Generic image for table
Table IV.

Parameters used in the ABC calculation.

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/content/aip/journal/jcp/136/6/10.1063/1.3684631
2012-02-14
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-to-state reaction probabilities within the quantum transition state framework
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3684631
10.1063/1.3684631
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