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Rate constants calculation with a simple mixed quantum/classical implementation of the flux-flux correlation function method
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10.1063/1.3097134
/content/aip/journal/jcp/130/12/10.1063/1.3097134
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3097134

Figures

Image of FIG. 1.
FIG. 1.

(a) Full-QM flux-flux correlation function vs time for the three coordinate systems. (b) Time integral of the full-QM flux-flux correlation function vs time for the three coordinate systems. The parameters of the potential are fs, , and .

Image of FIG. 2.
FIG. 2.

Time integral of the flux-flux correlation function vs time. The parameters of the potential are fs, , and . Full-QM results obtained with coordinates (dashed line), full-QM results obtained with normal mode coordinates (solid line), and mixed-Q/C results (dashed-dot line). Error bars on the mixed-Q/C results indicate their statistical uncertainty.

Image of FIG. 3.
FIG. 3.

Time integral of the flux-flux correlation function vs , for the three bath conditions. Full-QM computations are shown with lines; mixed-Q/M results are shown with dots. The statistical uncertainty of the mixed-Q/C results is so small that the error bars cannot be appreciated.

Image of FIG. 4.
FIG. 4.

Time integral of the flux-flux correlation function vs time. Full-QM results (solid line) and mixed-Q/C results (dashed line). Error bars at selected points show the statistical uncertainty of the mixed-Q/C results. (a) Slow friction; (b) medium friction; (c) fast friction.

Tables

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Table I.

.

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/content/aip/journal/jcp/130/12/10.1063/1.3097134
2009-03-27
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rate constants calculation with a simple mixed quantum/classical implementation of the flux-flux correlation function method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3097134
10.1063/1.3097134
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