Accurate ab initio calculations on the rate constants of the hydrogen abstraction reaction C2H3+H2→H+C 2H4

Journal of Molecular Structure: THEOCHEM

Volumn 668, Issue 1, 2004, Pages 35-39

  Li, Qian Shu ^a   Lü, Rui Hua ^a   Wang, Chao Yang ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Ab initio; Direct dynamics method; Hydrogen abstraction reaction; Rate constants; Vinyl radical

Indexed keywords

HYDROGEN; VINYL DERIVATIVE;

AB INITIO CALCULATION; ACCURACY; ARTICLE; ENERGY; ENERGY TRANSFER; TEMPERATURE;

EID: 0842303174     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.014     Document Type: Article

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