Theoretical Kinetics Study of the O([superscript 3]P) + CH[subscript 4]/CD[subscript 4] Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

Theoretical Kinetics Study of the O([superscript 3]P) + CH[subscript 4]/CD[subscript 4] Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

Using a recently developed full-dimensional accurate analytical potential energy surface [Gonzalez-Lavado, E., Corchado, J. C., and Espinosa-Garcia, J. J. Chem. Phys. 2014, 140, 064310], we investigate the thermal rate coefficients of the O([superscript 3]P) + CH[subscript 4]/CD[subscript 4] reactio...

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Bibliographic Details
Main Authors: Gonzalez-Lavado, Eloisa, Corchado, Jose C., Suleimanov, Yury V., Green, William H., Espinosa-Garcia, Joaquin
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: American Chemical Society (ACS) 2014
Online Access:http://hdl.handle.net/1721.1/92389
https://orcid.org/0000-0001-9813-8574

Internet

http://hdl.handle.net/1721.1/92389
https://orcid.org/0000-0001-9813-8574

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