Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C2H5F with O (3P)

Theoretical Chemistry Accounts

Volumn 108, Issue 3, 2002, Pages 179-186

  Liu, Jing Yao ^a   Li, Ze Sheng ^a   Dai, Zhen Wen ^a   Huang, Xu Ri ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Ab initio; Direct dynamics; Hydrogen abstraction; Rate constant; Variational transition state

Indexed keywords

FLUORINATED HYDROCARBON; HYDROGEN; OXYGEN;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; ELECTRIC POTENTIAL; ENERGY; MOLECULAR DYNAMICS; TEMPERATURE DEPENDENCE;

EID: 0036026626     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0371-9     Document Type: Article

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