Thermal decomposition of ethanol. III. A computational study of the kinetics and mechanism for the CH3+C2H5OH reaction

Journal of Chemical Physics

Volumn 120, Issue 14, 2004, Pages 6593-6599

  Xu, Z F ^a   Park, J ^a   Lin, M C ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; HIGH TEMPERATURE EFFECTS; ISOTOPES; OPTIMIZATION; OXIDATION; PROBABILITY DENSITY FUNCTION; PYROLYSIS; QUANTUM THEORY; RATE CONSTANTS;

QUANTUM-MECHANICAL TUNNELING CORRECTIONS; SMALL-CURVATURE TUNNELING (SCT); TRANSITION STATE THEORY (TST); ZERO-CURVATURE TUNNELING (ZCT);

ETHANOL;

EID: 2342648922     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1650832     Document Type: Article

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