A theoretical analysis of the kinetics of the reaction of atomic bromine with tetrahydrofuran

Canadian Journal of Chemistry

Volumn 88, Issue 11, 2010, Pages 1136-1145

  Lo, John M H ^a   Marriott, Robert A ^a   Giri, Binod R ^a   Roscoe, John M ^b   Klobukowski, Mariusz ^c  

^a UNIVERSITY OF CALGARY   (Canada)

^b ACADIA UNIVERSITY   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

Atmospheric chemistry; Complex forming reactions; Density functional theory (DFT); Gas phase chemical kinetics; Potential energy surfaces; Statistical rate theory

Indexed keywords

ADDITION-ELIMINATION; ATOMIC BROMINES; BASIS SETS; COMPLEX FORMING REACTIONS; COUPLED CLUSTERS; DENSITY FUNCTIONAL THEORY (DFT); DOUBLE EXCITATIONS; ENERGY PROFILE; ENTHALPY OF REACTION; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FOURTH-ORDER; GAS-PHASE CHEMICAL KINETICS; HYDROGEN ABSTRACTION; HYDROGEN ATOMS; KINETIC BEHAVIOUR; OXYGEN ATOM; POTENTIAL REACTIONS; QUANTUM CHEMICAL CALCULATIONS; RATE COEFFICIENTS; REACTION CHANNELS; REACTION MECHANISM; SINGLE-POINT CALCULATIONS; STATISTICAL RATE THEORY; STATISTICAL THERMODYNAMICS; TETRA-HYDROFURAN; THEORETICAL RATES; TRANSITION STATE; TRIPLE-ZETA QUALITY;

ACTIVATION ENERGY; ATMOSPHERIC CHEMISTRY; ATOMS; BROMINE; COORDINATION REACTIONS; EQUILIBRIUM CONSTANTS; ETHERS; HYDROGEN; METHANOL; ORGANIC COMPOUNDS; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RADIATION DAMAGE; RATE CONSTANTS; STATISTICAL MECHANICS; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 78149433163     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V10-092     Document Type: Article

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