(Q57402725)

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New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system

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scholarly article

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New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system (English)

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potential energy

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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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Alan W. Magnuson

3

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language of work or name

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publication date

March 1982

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Journal of Chemical Physics

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76

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5

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2321-2331

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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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https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

Exact tunneling calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

Improved treatment of threshold contributions in variational transition-state theory

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2).

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

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

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.443304

21 January 2018

A many-body expansion of polyatomic potential energy surfaces: application to H n systems

1 reference

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21 January 2018

Identifiers

10.1063/1.443304

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