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Classical Wigner method with an effective quantum force: Application to reaction rates
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10.1063/1.3167299
/content/aip/journal/jcp/131/2/10.1063/1.3167299
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3167299

Figures

Image of FIG. 1.
FIG. 1.

Plot of matrix elements of quarter Boltzmann-flux-quarter Boltzmann operator, at , as a function of for the symmetric Eckart barrier.

Image of FIG. 2.
FIG. 2.

Effective potential for symmetric Eckart barrier for different inverse temperatures.

Image of FIG. 3.
FIG. 3.

for the symmetric Eckart barrier at .

Image of FIG. 4.
FIG. 4.

for the symmetric Eckart barrier at .

Image of FIG. 5.
FIG. 5.

Transmission coefficients obtained from the CWEQF method but fed with different values for the symmetric Eckart barrier at . Black circle: value extracted from thermalized flux plot. The dashed line represents the accurate value.

Image of FIG. 6.
FIG. 6.

for asymmetric Eckart barrier reaction at

Image of FIG. 7.
FIG. 7.

Plot of matrix elements of quarter Boltzmann-flux-quarter Boltzmann operator, at , as a function of for the asymmetric Eckart barrier.

Image of FIG. 8.
FIG. 8.

Plot of matrix elements of quarter Boltzmann-flux-quarter Boltzmann operator, at , as a function of for the asymmetric Eckart barrier.

Image of FIG. 9.
FIG. 9.

Plot of matrix elements of quarter Boltzmann-flux-quarter Boltzmann operator, at , as a function of for the asymmetric Eckart barrier.

Image of FIG. 10.
FIG. 10.

Wigner phase-space plot of the thermalized flux operator in Eq. (4) for the asymmetric Eckart barrier at

Image of FIG. 11.
FIG. 11.

for the reaction at 200 K.

Image of FIG. 12.
FIG. 12.

Thermalized momentum operator matrix element as a function of at .

Image of FIG. 13.
FIG. 13.

from accurate calculation and by the CW and CWEQF methods.

Tables

Generic image for table
Table I.

Transmission coefficients for the symmetric Eckart barrier problem in natural units. Also shown are temperature-dependent values. Accurate values are taken from Ref. 20.

Generic image for table
Table II.

Transmission coefficients for the asymmetric Eckart barrier problem in natural units. Also shown are temperature-dependent values, as well as the position of the dividing surface, . Accurate values are taken from Ref. 20.

Generic image for table
Table III.

Transmission coefficients based on the two-component model for the asymmetric Eckart barrier problem in natural units. Also shown are temperature-dependent pairs of values, as well as the position of the dividing surface, . Accurate values are taken from Ref. 20.

Generic image for table
Table IV.

Transmission coefficients for the reaction. Also shown are temperature-dependent values. Accurate values taken from Ref. 26.

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/content/aip/journal/jcp/131/2/10.1063/1.3167299
2009-07-14
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Classical Wigner method with an effective quantum force: Application to reaction rates
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3167299
10.1063/1.3167299
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