Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction: SiH3F + H → SiH2F + H2

Journal of Physical Chemistry A

Volumn 105, Issue 16, 2001, Pages 3967-3972

  Li, Shen Min ^a   Yu, Xin ^b   Xu, Zhen Feng ^a   Li, Ze Sheng ^b   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

^b BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; HYDROGEN ABSTRACTION REACTIONS;

ACTIVATION ENERGY; CHEMICAL BONDS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; FLUORINE; FORCE MEASUREMENT; FREQUENCIES; GEOMETRY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

CHEMICAL REACTIONS;

EID: 0035953955     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003460n     Document Type: Article

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