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 (Q57402763)

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article by Bruce C. Garrett & Donald Truhlar published 15 March 1980 in Journal of Chemical Physics

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English	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	article by Bruce C. Garrett & Donald Truhlar published 15 March 1980 in Journal of Chemical Physics

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scholarly article

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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 (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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language of work or name

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publication date

15 March 1980

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number of pages

12

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based on heuristic

inferred from page(s)

Journal of Chemical Physics

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72

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6

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3460-3471

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Exact tunneling calculations

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https://api.crossref.org/works/10.1063%2F1.439608

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

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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

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Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

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

1 reference

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

1 reference

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Importance of quartic anharmonicity for bending partition functions in transition-state theory

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Oscillators with quartic anharmonicity: Approximate energy levels

1 reference

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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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Interpretation of ortho–para hydrogen conversion

1 reference

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

1 reference

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Identifiers

10.1063/1.439608

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