DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3Br

Journal of Computational Chemistry

Volumn 28, Issue 9, 2007, Pages 1582-1592

  Lee, Edmond P F ^a,b   Dyke, John M ^b   Chow, Wan K I ^a   Chau, Foo Tim ^a   Mok, Daniel K W ^a  

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

2 H heptafluoropropane; Ab initio calculations; Barrier heights; Density functional calculations

Indexed keywords

2-H HEPTAFLUOROPROPANE; BARRIER HEIGHTS; FIRE SUPPRESSANTS;

BENCHMARKING; BROMINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ENTHALPY; MOLECULAR ORBITALS; PARAMETER ESTIMATION;

FLUORINE COMPOUNDS;

BROMOTRIFLUOROMETHANE; CHLOROFLUOROCARBON; FLUORINATED HYDROCARBON; HYDROGEN; NORFLURANE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; FIRE; HEAT; VIBRATION;

CHLOROFLUOROCARBONS, METHANE; COMPUTER SIMULATION; FIRES; HEAT; HYDROCARBONS, FLUORINATED; HYDROGEN; MODELS, CHEMICAL; VIBRATION;

EID: 34249800106     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20695     Document Type: Article

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