On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl 2: A dual level direct dynamics study

Journal of Computational Chemistry

Volumn 31, Issue 3, 2010, Pages 510-519

  Ji, Yue Meng ^a   Cao, Fenglei ^a   Gao, Hui ^a   Li, Xiangzhi ^a   Zhao, Cunyuan ^a   Su, Chengyong ^a   Liu, Jing Yao ^b   Li, Ze Sheng ^b  

^a SUN YAT SEN UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Ab initio calculations; Computer chemistry; Gas phase reactions; Kinetics

Indexed keywords

AB INITIO CALCULATIONS; CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; COMPUTER CHEMISTRY; CORRECTION METHOD; DIRECT DYNAMICS; ENERGY PROFILE; GAS-PHASE REACTIONS; H-ABSTRACTION; HYDROCHLOROFLUOROCARBON; HYDROGEN ABSTRACTION REACTION; HYDROXYL RADICALS; KINETIC MECHANISM; OPTIMIZED GEOMETRIES; REACTION CHANNELS; SINGLE-POINT ENERGY; SMALL-CURVATURE TUNNELING; STATIONARY POINTS; TEMPERATURE RANGE;

ABSTRACTING; PETROLEUM REFINING; PHASE INTERFACES; REACTION KINETICS;

RATE CONSTANTS;

CHLOROFLUOROCARBON; HYDROGEN; HYDROXYL RADICAL;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; KINETICS; SPECTROPHOTOMETRY; THERMODYNAMICS;

ABSORPTION; CHLOROFLUOROCARBONS, METHANE; COMPUTER SIMULATION; ELECTRONS; HYDROGEN; HYDROXYL RADICAL; KINETICS; MODELS, CHEMICAL; SPECTROPHOTOMETRY; THERMODYNAMICS;

EID: 75649086584     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21343     Document Type: Article

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