Determination of the rate constant of reaction of ground-state CI and H atoms with H2S using resonance fluorescence in a discharge flow

Clyne, Michael A. A.; Ôno, Y.

doi:10.1016/0009-2614(83)85065-9

Cited by 21 publications

(18 citation statements)

References 20 publications

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“…. The high-temperature rate constants coincide with previous experimental and theoretical work[22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] . With a value of 1.8×10 −10 cm −3 molecule −1 s −1 we are in close agreement with the experimental values of ∼1.5×10 −10 cm −3 molecule −1 s −1 at 2000 K, and likewise our value of 2.3×10 −13 cm −3 The precise values are listed in the Supporting Information.…”

supporting

confidence: 89%

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

Lamberts

Kästner

2017

J. Phys. Chem. A

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The hydrogen abstraction reaction between H and H 2 S, yielding HS and H 2 as products, has been studied within the framework of interstellar surface chemistry. Hightemperature rate constants up to 2000 K are calculated in the gas phase and are in agreement with previously reported values. Subsequently low-temperature rate constants down to 55 K are presented for the first time that are of interest to astrochemistry, i.e., covering both bimolecular and unimolecular reaction mechanisms. For this, a so-called implicit surface model is used. Strictly speaking, this is a structural gas-phase model in which the restriction of the rotation in the solid state is taken into account.The calculated kinetic isotope effects are explained in terms of difference in activation and delocalization. All rate constants are calculated at the UCCSD(T)-F12/cc-VTZ-F12 level of theory. Finally, we show that the energetics of the reaction is only affected to a small extent by the presence of H 2 O or H 2 S molecular clusters that simulate an ice surface, calculated at the MPWB1K/def2-TZVP level of theory.

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supporting

confidence: 89%

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

Lamberts

Kästner

2017

J. Phys. Chem. A

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“…The room temperature value of k reported by is in excellent agreement with the preferred value. That of is 15% lower, and those of Clyne and Ono (1983) and are significantly lower. In the study of , experimental conditions were adjusted to minimize interferences from radical-radical secondary reactions.…”

Section: Comments On Preferred Valuesmentioning

confidence: 79%

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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“…The highest level simulations have been obtained using VRC-TST for the outer TS and VTST in curvilinear internal coordinates for the inner TS (referred as VTSTin), the results being reported in Table 4 and compared with experimental data in Figure 4. T /K VRC-VTSTin Nesbitt, 1980Clyne, 1983Nava, 1985Lu, 1986Nicovich, 1995 Gao, 2015 a The various prefixes stand for the theoretical methods used to handle the barrierless entrance channel, while the VTSTin suffix means that the inner TS is handled with VTST in curvilinear internal coordinates. The barrierless exit channel is always treated with PST.…”

Section: The H 2 S + CL Reaction: Thermochemistrymentioning

confidence: 99%

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H₂S + Cl System

Lupi

Puzzarini

Cavallotti

et al. 2020

J. Chem. Theory Comput.

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The atmospheric reaction of H 2 S with Cl has been re-investigated in order to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and the breakdown of the variational extension of transition state theory. For this reason, the corresponding potential energy surface has been thoroughly investigated, thus leading to an accurate characterization of all stationary points, whose energetics has been computed at the state of the art. To this end, coupled-cluster theory including up to quadruple excitations has been employed, together with the extrapolation to the complete basis set limit and also incorporating core-valence correlation, spin-orbit, and scalar relativistic effects as well as diagonal Born-Oppenheimer corrections. This highly accurate 1

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Determination of the rate constant of reaction of ground-state CI and H atoms with H2S using resonance fluorescence in a discharge flow

Cited by 21 publications

References 20 publications

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

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

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H₂S + Cl System

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Determination of the rate constant of reaction of ground-state CI and H atoms with H2S using resonance fluorescence in a discharge flow

Cited by 21 publications

References 20 publications

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium

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

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System

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Product

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About

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium

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

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H₂S + Cl System