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Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
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10.1063/1.2132273
/content/aip/journal/jcp/123/20/10.1063/1.2132273
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2132273

Figures

Image of FIG. 1.
FIG. 1.

Convergence with respect to the size of the single-particle basis: CRP (lower panel), initial state (, ) (upper panel, left-hand side), and (, ) (upper panel, right-hand side).

Image of FIG. 2.
FIG. 2.

Initial-state reaction probabilities calculated with three different reference temperatures, 600 K (dashed line), 1000 K (dotted line), and 3160 K (solid line). Right-hand side panel curves correspond to , reaction probability and left-hand side panel to , .

Image of FIG. 3.
FIG. 3.

Initial state (, lhs and , rhs) reaction probabilities: convergence with the number of Lanczos iterations at two reference temperature values: 1000 K (lower panels) and 3160 K (upper panels).

Image of FIG. 4.
FIG. 4.

Convergence of the initial-state reaction probabilities with respect to the position of the second dividing surface . Results for (, ) are shown in the right-hand side panel and those for (, ) in the left-one.

Image of FIG. 5.
FIG. 5.

Comparison of the (, ), (, ), (, ), and (, ) state-selected reaction probabilities obtained in this work (solid line) with those calculated with the ABC code54) (dashed line).

Image of FIG. 6.
FIG. 6.

Cumulative reaction probability and the corresponding individual thermal flux eigenpair contributions.

Image of FIG. 7.
FIG. 7.

(a) Initial-state-selected reaction probabilities for (, ) and the corresponding individual thermal flux eigenpair contributions. (b) As in Fig. 7(a), but for (, ). Note the different scale on the axis in the upper panel.

Image of FIG. 8.
FIG. 8.

As in Fig. 7(a), but for (, ). Note the different scale on the axis in the upper panel.

Tables

Generic image for table
Table I.

Primitive grid parameters. is the number of grid points.

Generic image for table
Table II.

Single-particle function basis: The second column contains the number of SPFNs employed in each degree of freedom in the thermal flux diagonalization. The third column indicates the basis size used in the time propagation of the eigenstates. NC labels the size of the total configuration space.

Generic image for table
Table III.

Thermal rate constant and state-selected reaction rates ( shifting) for the smallest and largest SPFN bases employed in this work. stands for (see text).

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/content/aip/journal/jcp/123/20/10.1063/1.2132273
2005-11-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2132273
10.1063/1.2132273
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