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Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene
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10.1063/1.2768930
/content/aip/journal/jcp/127/11/10.1063/1.2768930
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2768930

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Dependence of the partition function ratio on the number of imaginary time slices. (b) dependence of the statistical error.

Image of FIG. 2.
FIG. 2.

(Color online) (a) Dependence of the delta-delta correlation function ratio on the number of imaginary time slices. (b) dependence of the statistical error.

Image of FIG. 3.
FIG. 3.

(Color online) Input for thermodynamic integration: (a) dependence of the logarithmic derivative of the partition function. (b) dependence of the logarithmic derivative of the delta-delta correlation function.

Image of FIG. 4.
FIG. 4.

(Color online) Temperature dependence of the experimental and computed kinetic isotope effects.

Tables

Generic image for table
Table I.

Experimental and theoretical kinetic isotope effects in cis-1,3-pentadiene for several temperatures.

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/content/aip/journal/jcp/127/11/10.1063/1.2768930
2007-09-19
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: Application to the intramolecular hydrogen transfer in pentadiene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2768930
10.1063/1.2768930
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