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Quantum-instanton evaluation of the kinetic isotope effects
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10.1063/1.1946740
/content/aip/journal/jcp/123/5/10.1063/1.1946740
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/5/10.1063/1.1946740

Figures

Image of FIG. 1.
FIG. 1.

The kinetic isotope effect for the Eckart barrier.

Image of FIG. 2.
FIG. 2.

The kinetic isotope effect for the collinear hydrogen exchange reaction: (a) , (b) , (c) , and (d) .

Image of FIG. 3.
FIG. 3.

QM total cumulative reaction probabilities calculated using the BKMP2 PES for the , , and reactions.

Image of FIG. 4.
FIG. 4.

QM rate constants calculated using the BKMP2 PES for the , and reactions.

Image of FIG. 5.
FIG. 5.

The kinetic isotope effect for the hydrogen exchange reaction in three spatial dimensions: (a) and (b) .

Tables

Generic image for table
Table I.

Size of the basis set employed in the exact QM scattering calculations for the reaction and isotopic variants on the BKMP2 PES.

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Table II.

Kinetic isotope effect for the Eckart barrier: is the quantum-instanton result obtained from Eq. (3.3), the simplest quantum instanton from Eq. (7.2), the modified quantum instanton from Eq. (3.3) with replaced by Eq. (7.3), the high- expansion of the TST from Eq. (7.5), and is the ratio of rate constants obtained from Eqs. (2.1) and (7.6).

Generic image for table
Table III.

Kinetic isotope effect for the collinear reaction using the TK potential (Ref. 66). Here was obtained from Eq. (7.8), from Refs. 64 and 68. The meaning of the remaining quantities is the same as in Table II.

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Table IV.

Kinetic isotope effect for the collinear reaction using the TK potential (Ref. 66). The meaning of various quantities is the same as in Table III.

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Table V.

Kinetic isotope effect for the collinear reaction using the TK potential (Ref. 66). The meaning of various quantities is the same as in Table III.

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Table VI.

Kinetic isotope effect for the collinear reaction using the TK potential (Ref. 66). The meaning of various quantities is the same as in Table III.

Generic image for table
Table VII.

Exact QM thermal rate constants for the reaction and isotopic variants as a function of temperature calculated on the BKMP2 PES. The rate constants were obtained from Eq. (6.1). They are in units of , the figures in parentheses denote the power of 10.

Generic image for table
Table VIII.

Kinetic isotope effect for the reaction in three spatial dimensions, using the BKMP2 potential (Refs. 81 and 82) except for which uses the DMBE potential (Refs. 92 and 93). Here is the high- expansion of TST from Eq. (7.11), is the result of canonical variational TST with semiclassical tunneling corrections from Ref. 56 and is the quantum-mechanical result from Eq. (6.1). The meaning of remaining quantities is the same as in Table III.

Generic image for table
Table IX.

Kinetic isotope effect using the BKMP2 potential (Refs. 81 and 82) except for which uses the DMBE potential (Refs. 92 and 93). The meaning of various quantities is the same as in Table VIII.

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/content/aip/journal/jcp/123/5/10.1063/1.1946740
2005-08-11
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum-instanton evaluation of the kinetic isotope effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/5/10.1063/1.1946740
10.1063/1.1946740
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