Theoretical study and rate constants calculation for the reactions X + CF 3CH 2OCF 3 (X = F, Cl, Br)

Journal of Computational Chemistry

Volumn 33, Issue 6, 2012, Pages 685-690

  Zhang, Hui ^a   Liu, Yang ^a   Liu, Jing Yao ^b   Li, Ze Sheng ^c,d  

^a HARBIN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

^c HARBIN INSTITUTE OF TECHNOLOGY   (China)

^d BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

gas phase reaction; rate constants; transition state

Indexed keywords

BARRIER HEIGHTS; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; GAS-PHASE REACTIONS; HYDROGEN ABSTRACTION; MINIMUM ENERGY PATHS; MULTIPLE-CHANNEL; REACTION CHANNELS; SMALL-CURVATURE TUNNELING; TEMPERATURE RANGE; THEORETICAL STUDY; THREE CHANNEL; TRANSITION STATE;

HYDROGEN; PHASE INTERFACES; REACTION KINETICS;

RATE CONSTANTS;

EID: 84856704444     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22897     Document Type: Article

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