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Quantum instanton evaluation of the thermal rate constants and kinetic isotope effects for reaction in full Cartesian space
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10.1063/1.2714510
/content/aip/journal/jcp/126/11/10.1063/1.2714510
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2714510

Figures

Image of FIG. 1.
FIG. 1.

Free energy [Eq. (25)] dependence of temperature. The solid and dotted lines correspond to the quantum and classical calculations, respectively.

Image of FIG. 2.
FIG. 2.

The same as Fig. 1 except for the prefactor [Eq. (26)] dependence of temperature.

Image of FIG. 3.
FIG. 3.

Arrhenius plot of the thermal rate constants for the reaction. Solid line, the QI results; dotted line, CVT/CD-SCSAG results from Ref. 41; dashed line, the classical VTST results; dot-dashed, the values from the conventional TST with a simple Wigner tunneling factor;40 and, filled squares, the experimental values from Ref. 37.

Image of FIG. 4.
FIG. 4.

The thermal rate constants for the , and reactions. The solid and dashed lines represent the QI and the CVT/CD-SCSAG results, respectively.

Tables

Generic image for table
Table I.

Rate constants for the reaction (in ).

Generic image for table
Table II.

The kinetic isotope effects (KIEs) at different temperatures.

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/content/aip/journal/jcp/126/11/10.1063/1.2714510
2007-03-20
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum instanton evaluation of the thermal rate constants and kinetic isotope effects for SiH4+H→SiH3+H2 reaction in full Cartesian space
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2714510
10.1063/1.2714510
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