Direct-dynamics VTST study of hydrogen or deuterium abstraction and C–C bond formation or dissociation in the reactions of CH3 + CH4, CH3 + CD4, CH3D + CD3, CH3CH3 + H, and CH3CD3 + D-Reference-Cited by-同舟云学术

Direct-dynamics VTST study of hydrogen or deuterium abstraction and C–C bond formation or dissociation in the reactions of CH3 + CH4, CH3 + CD4, CH3D + CD3, CH3CH3 + H, and CH3CD3 + D

Published:2013-05-21 Issue:19 Volume:138 Page:194305
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Ramazani Shapour

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4803862

Reference34 articles.

1. Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

2. Kinetics of the Hydrogen Abstraction •CH3 + Alkane → CH4 + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory

3. Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions

4. High-Level ab Initio Studies of Hydrogen Abstraction from Prototype Hydrocarbon Systems

5. Use of Quantum Methods with Transition State Theory: Application to H-Atom Metathesis Reactions

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