(Q57402501)

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Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

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Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations (English)

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object named as

Donald G. Truhlar

3

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author name string

Angels Gonzalez‐Lafont

1

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Thanh N. Truong

2

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language of work or name

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publication date

15 December 1991

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Journal of Chemical Physics

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95

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12

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8875-8894

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Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3

1 reference

https://api.crossref.org/works/10.1063%2F1.461221

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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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Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H

1 reference

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Reaction‐path interpolation models for variational transition state theory

1 reference

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Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl

1 reference

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Improved treatment of threshold contributions in variational transition-state theory

1 reference

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A test of transition state theory against exact quantum mechanical calculations11This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74

1 reference

https://api.crossref.org/works/10.1063%2F1.461221

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Semiclassical tunneling calculations

1 reference

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A general small-curvature approximation for transition-state-theory transmission coefficients

1 reference

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Reaction path power series analysis of NH3 inversion

1 reference

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POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates

1 reference

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A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.461221

21 January 2018

Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H

1 reference

https://api.crossref.org/works/10.1063%2F1.461221

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Vibrationally adiabatic models for reactive tunneling

1 reference

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A high‐barrier potential energy surface for F+H2→HF+H

1 reference

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Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

1 reference

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Note on an Approximation Treatment for Many-Electron Systems

1 reference

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Identifiers

10.1063/1.461221

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