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Microcanonical rates, gap times, and phase space dividing surfaces
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10.1063/1.3119365
/content/aip/journal/jcp/130/16/10.1063/1.3119365
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/16/10.1063/1.3119365
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Phase space structures for unimolecular reaction (schematic). (a) Definition of reactant region, NHIM, and dividing surface . (b) Definition of gap time and lifetime .

Image of FIG. 2.
FIG. 2.

Isopotential surfaces of the HCN potential energy surface of Ref. 192 in polar representation of the Jacobi coordinates , , and .

Image of FIG. 3.
FIG. 3.

HCN gap time distribution . (a) Complete ensemble. (b) Subensemble reacting via channel 1. (c) Subensemble reacting via channel 2.

Image of FIG. 4.
FIG. 4.

HCN integrated gap time (reactant lifetime) distribution at short times. is plotted vs for . (a) Total ensemble. (b) Subensemble reacting via channel 1. (c) Subensemble reacting via channel 2.

Image of FIG. 5.
FIG. 5.

Integrated gap time (reactant lifetime) distribution for the complete ensemble. (a) A log-log plot shows power law decay at intermediate times. (b) Log plot shows exponential decay .

Image of FIG. 6.
FIG. 6.

Integrated gap time (reactant lifetime) distribution for the subensemble reacting via channel 1. (a) A log-log plot shows power law decay at intermediate times. (b) Log plot shows exponential decay .

Image of FIG. 7.
FIG. 7.

Integrated gap time (reactant lifetime) distribution for the subensemble reacting via channel 2. (a) A log-log plot shows power law decay at intermediate times. (b) Log plot shows exponential decay .

Image of FIG. 8.
FIG. 8.

HCN survival probability . is the fraction of an ensemble of trajectories uniformly distributed throughout the HCN region of phase space at remaining in the well at time . Trajectories are removed from the ensemble once they exit the HCN region by crossing , ; they cannot re-enter the region.

Image of FIG. 9.
FIG. 9.

The log of the number of trajectories remaining at time versus is plotted for each subensemble: channel 1 (blue), channel 2 (red).

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/content/aip/journal/jcp/130/16/10.1063/1.3119365
2009-04-30
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Microcanonical rates, gap times, and phase space dividing surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/16/10.1063/1.3119365
10.1063/1.3119365
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