Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons-Reference-Cited by-同舟云学术

Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons

Published:2007-10-30 Issue:46 Volume:111 Page:11771-11786
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Vandeputte Aäron G.¹,Sabbe Maarten K.¹,Reyniers Marie-Françoise¹,Van Speybroeck Veronique¹,Waroquier Michel¹,Marin Guy B.¹

Affiliation:

1. Laboratorium voor Petrochemische Techniek, Ghent University, Krijgslaan 281 S5, B-9000 Gent, Belgium, and Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp075132u

Reference61 articles.

1. Current Status of Transition-State Theory

2. Variational Transition State Theory

3. Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction

4. New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects

5. Ab initio molecular orbital study of potential energy surface for the reaction of C2H3 with H2 and related reactions

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