Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical

Computational and Theoretical Chemistry

Volumn 1007, Issue , 2013, Pages 63-75

  Jin, Tong Yin ^a   Ci, Cheng Gang ^a   Wu, Yue ^a   Liu, Jing Yao ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Density functional theory; Direct dynamics method; Rate constant; Reaction mechanism; Variational transition state theory

Indexed keywords

EID: 84872381433     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.12.008     Document Type: Article

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