The ultraviolet absorption of some halogenated methanes and ethanes of atmospheric interest

Hubrich, C.; Stuhl, F.

doi:10.1016/0047-2670(80)85031-3

Cited by 109 publications

(64 citation statements)

References 12 publications

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“…The preferred absorption cross-section and the expression for ln σ (λ, T ) are from Selwyn et al (1977) These cross-section values have been confirmed both at room temperature and at 208 K by the studies of Hubrich and Stuhl (1980) and Mérienne et al (1990), who also determined the temperature dependence.…”

Section: Comments On Preferred Valuesmentioning

confidence: 59%

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Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of Ox, HOx, NOx and SOx species

et al. 2004

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Abstract. This article, the first in the series, presents kinetic and photochemical data evaluated by the IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry. It covers the gas phase and photochemical reactions of O x , HO x , NO x and SO x species, which were last published in 1997, and were updated on the IUPAC website in late 2001. The article consists of a summary sheet, containing the recommended kinetic parameters for the evaluated reactions, and five appendices containing the data sheets, which provide information upon which the recommendations are made.

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Section: Comments On Preferred Valuesmentioning

confidence: 59%

“…Other relevant spectroscopic studies are those of , who made high-resolution room temperature crosssection measurements in the 170-222 nm range, and of Lee and Suto (1984) who measured the photoabsorption and fluorescence cross-sections in the 106-160 nm region.…”

Section: Comments On Preferred Valuesmentioning

confidence: 99%

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of Ox, HOx, NOx and SOx species

et al. 2004

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“…Furthermore, the temperature dependence of the rate constants and the branching ratios are discussed. In addition, the enthalpies of formation of CH 3 …”

Section: Introductionmentioning

confidence: 99%

“…The gas-phase oxidation is an important sink for the chloroalkanes in the troposphere and is thought to be dominated by reactions with OH radicals as their reactions with O 3 and NO 3 as well as their photolysis are negligible. [1][2][3] Assessment of the impact of these chloroalkanes on the atmospheric environment requires accurate kinetic and mechanistic data over appropriate ranges of temperature. Although a broad kinetic data are available for the reactions of OH radicals with pure hydrocarbons [4,5] and to a lesser extent for reactions with haloalkanes, [6,7] there are limited reports on the reactions including more than two carbon atoms, particularly for the temperature-dependence rate constants.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: A mechanistic and kinetic study

Wang

et al. 2011

J Comput Chem

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The hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃ (R2) have been investigated theoretically by a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the B3LYP/6-311G(d,p) level. To improve the reaction enthalpy and potential barrier of each reaction channel, the single point energy calculation is performed by the BMC-CCSD method. Using canonical variational transition-state theory (CVT) with the small-curvature tunneling correction, the rate constants are evaluated over a wide temperature range of 200-2000 K at the BMC-CCSD//B3LYP/6-311G(d,p) level. For the reaction channels with the negative barrier heights, the rate constants are calculated by using the CVT. The calculated total rate constants are consistent with available experimental data. The results show that at lower temperatures, the tunneling correction has an important contribution in the calculation of rate constants for all the reaction channels with the positive barrier heights, while the variational effect is found negligible for some reaction channels. For reactions OH radicals with CH₃CH₂CH₂Cl (R1) and CH₃CHClCH₃ (R2), the channels of H-abstraction from -CH₂ - and -CHCl groups are the major reaction channels, respectively, at lower temperatures. With temperature increasing, contributions from other channels should be taken into account. Finally, the total rate constants are fitted by two models, i.e., three-parameter and four-parameter expressions. The enthalpies of formation of the species CH₃CHClCH₂, CH₃CHCH₂Cl, and CH₃CH₂CH₂Cl are evaluated by isodesmic reactions.

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“…Two light emission models 8 -10 were used to calculate the average irradiance in two photoreactors. Next, kinetic models of photodegradation of carbon tetrachloride (CCl 4 ) and chloroform (CHCl 3 ) were adopted from the scientific literature 7,[11][12][13][14][15][16] and were modified as described later. Modified models were tested using experimental data from the photoreactors.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Gas-Phase Photodegradation of Chloroform and Carbon Tetrachloride

Chen

Yang

Pehkonen

et al. 2004

Journal of the Air & Waste Management Association

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The ultraviolet absorption of some halogenated methanes and ethanes of atmospheric interest

Cited by 109 publications

References 12 publications

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O<sub>x</sub>, HO<sub>x</sub>, NO<sub>x</sub> and SO<sub>x</sub> species

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O<sub>x</sub>, HO<sub>x</sub>, NO<sub>x</sub> and SO<sub>x</sub> species

Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: A mechanistic and kinetic study

Modeling of Gas-Phase Photodegradation of Chloroform and Carbon Tetrachloride

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The ultraviolet absorption of some halogenated methanes and ethanes of atmospheric interest

Cited by 109 publications

References 12 publications

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O&lt;sub&gt;x&lt;/sub&gt;, HO&lt;sub&gt;x&lt;/sub&gt;, NO&lt;sub&gt;x&lt;/sub&gt; and SO&lt;sub&gt;x&lt;/sub&gt; species

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O&lt;sub&gt;x&lt;/sub&gt;, HO&lt;sub&gt;x&lt;/sub&gt;, NO&lt;sub&gt;x&lt;/sub&gt; and SO&lt;sub&gt;x&lt;/sub&gt; species

Hydrogen abstraction reactions of OH radicals with CH3CH2CH2Cl and CH3CHClCH3: A mechanistic and kinetic study

Modeling of Gas-Phase Photodegradation of Chloroform and Carbon Tetrachloride

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Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O<sub>x</sub>, HO<sub>x</sub>, NO<sub>x</sub> and SO<sub>x</sub> species

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume I - gas phase reactions of O<sub>x</sub>, HO<sub>x</sub>, NO<sub>x</sub> and SO<sub>x</sub> species

Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: A mechanistic and kinetic study