Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C 2H 6 reaction

Journal of Chemical Physics

Volumn 124, Issue 4, 2006, Pages

  Chakraborty, Arindam ^a   Zhao, Yan ^a   Lin, Hai ^a,b   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHT; CANONICAL VARIATIONAL THEORY; KINETIC ISOTOPE EFFECTS (KIE); MPW DENSITY FUNCTIONAL;

CARBON; CHEMICAL BONDS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; ISOTOPES; MOLECULAR DYNAMICS; POTENTIAL ENERGY; RATE CONSTANTS;

REACTION KINETICS;

EID: 31544452132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2132276     Document Type: Article

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