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Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation
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10.1063/1.3425617
/content/aip/journal/jcp/132/19/10.1063/1.3425617
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3425617
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Eckart barrier. (a) Temperature dependence of the rate constant. (b) Temperature dependence of the relative error of the ratio .

Image of FIG. 2.
FIG. 2.

Eckart barrier. Temperature dependence of the reactant (a) and transition state (b) energies.

Image of FIG. 3.
FIG. 3.

Dependence of the transition state energy (a) and of the statistical RMSE of the transition state energy (b) on the number of imaginary time slices for the Eckart barrier at . The constraint potential is independent of temperature and estimators (2.24)–(2.26) are used.

Image of FIG. 4.
FIG. 4.

Dependence of the transition state energy (a) and of the statistical RMSE of the transition state energy (b) on the number of imaginary time slices for the Eckart barrier at . The constraint potential is independent of temperature and estimators (2.21)–(2.23) are used.

Image of FIG. 5.
FIG. 5.

The reaction. (a) Temperature dependence of the rate constant. (b) Temperature dependence of the relative error of the ratio .

Image of FIG. 6.
FIG. 6.

The reaction. Temperature dependence of the reactant (a) and transition state (b) energies.

Image of FIG. 7.
FIG. 7.

Dependence of the transition state energy (a) and of the statistical RMSE of the transition state energy (b) on the number of imaginary time slices for the reaction at . The constraint potential is independent of temperature and estimators (2.24)–(2.26) are used.

Image of FIG. 8.
FIG. 8.

Dependence of the transition state energy (a) and of the statistical RMSE of the transition state energy (b) on the number of imaginary time slices for the reaction at . The constraint potential is proportional to temperature and estimators (2.24)–(2.26) are used.

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/content/aip/journal/jcp/132/19/10.1063/1.3425617
2010-05-18
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3425617
10.1063/1.3425617
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