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Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface
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10.1063/1.3521477
/content/aip/journal/jcp/134/2/10.1063/1.3521477
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3521477

Figures

Image of FIG. 1.
FIG. 1.

A contour plot of the present surface as a function of and with the other coordinates fixed at the transition state geometry. As shown in the figure, denotes the distance between the and atoms, and denotes the distance between the Si and atoms. The contours are in kcal/mol relative to the asymptote.

Image of FIG. 2.
FIG. 2.

A contour plot of the difference surface ΔV as a function of and (defined in Fig. 1) with the other coordinates fixed at the transition state geometry. The contours are in kcal/mol relative to the difference between the lower- and higher-level asymptote.

Image of FIG. 3.
FIG. 3.

Classical potential energy (V MEP) and ground-state vibrationally adiabatic potential energy () as functions of the reaction coordinate s.

Image of FIG. 4.
FIG. 4.

The thermal rate constants for the reaction as a function of 1000/T, where the solid line corresponds to the ICVT/SCT results on the present surface. Several experimental (in symbols, from Refs. 6, 7, and 9, and 11) and previous theoretical (in lines, from Refs. 18–22) results are also presented.

Tables

Generic image for table
Table I.

Reactants, products, and transition state properties (distances in angstroms, angles in degrees, and frequencies in ) for the abstraction reaction on different surfaces along with the data from UCCSD(T)/cc-pVQZ calculations and experiment.

Generic image for table
Table II.

Thermal rate constants (in ) for the abstraction reaction.

Generic image for table
Table III.

Kinetic isotope effects at different temperatures computed using the present and semiempirical surfaces.

Generic image for table
Table IV.

Factor analysis of the kinetic isotope effects of (R1)/(R2) at different temperatures.

Generic image for table
Table V.

Factor analysis of the kinetic isotope effects of (R1)/(R3) at different temperatures.

Generic image for table
Table VI.

Factor analysis of the kinetic isotope effects of (R1)/(R4) at different temperatures.

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/content/aip/journal/jcp/134/2/10.1063/1.3521477
2011-01-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3521477
10.1063/1.3521477
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