(Q57402761)

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Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D

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scholarly article

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Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D (English)

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object named as

Donald G. Truhlar

2

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author name string

Bruce C. Garrett

1

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Roger S. Grev

3

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Robert B. Walker

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language of work or name

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publication date

July 1980

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Journal of Chemical Physics

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73

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1

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235-240

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Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

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Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

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Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules

1 reference

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Improved canonical variational theory for chemical reaction rates. Classical mechanical theory and applications to collinear reactions

1 reference

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Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions

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Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products

1 reference

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Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions

1 reference

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Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect

1 reference

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The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects

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Exact tunneling calculations

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21 January 2018

Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2

1 reference

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21 January 2018

Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→H+HI, including dependence on initial vibrati

1 reference

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21 January 2018

The Activated Complex in Chemical Reactions

1 reference

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Semiclassical tunneling calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.439922

21 January 2018

Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2Reaction

1 reference

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Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface

1 reference

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21 January 2018

Identifiers

10.1063/1.439922

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