Discussion on “the radiation theory of chemical action”

Lindemann, F. A.; Arrhénius, Svante; Langmuir, Irving; Dhar, Nikhil Ranjan; Perrin, Jean; Lewis, William C.

doi:10.1039/tf9221700598

Cited by 367 publications

(198 citation statements)

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“…Vibrational frequencies and the associated transition dipoles (μ) were calculated at the AM1 semiempirical level for n = 4 and 5. Larger ions were scaled linearly by appending the difference in the set of vibrational modes for these ions to those of (ala-gly) 5 to take into account the low-frequency cooperative modes for larger systems without having to calculate these explicitly. Rate constants for the absorption and emission of blackbody radiation were calculated using a weakly-coupled harmonic oscillator model given by eq 3 for absorption and by eq 4 for spontaneous and stimulated emission:…”

Section: Resultsmentioning

confidence: 99%

Unimolecular Reaction Kinetics in the High-Pressure Limit without Collisions

et al. 1996

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Molecular activation by blackbody photons, first postulated in 1919 by Perrin, plays a dominant role in the unimolecular dissociation of large ions trapped at low pressure in a Fourier-transform mass spectrometer. Under readily achievable experimental conditions, molecular ions of the protein ubiquitin equilibrate with the blackbody radiation field inside the vacuum chamber. The internal energy of a population of these ions is given by a Boltzmann distribution. From the temperature dependence of unimolecular dissociation rate constants measured in the zero-pressure limit, Arrhenius activation parameters equal to those in the high-pressure limit are obtained.

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Section: Resultsmentioning

confidence: 99%

Unimolecular Reaction Kinetics in the High-Pressure Limit without Collisions

et al. 1996

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“…A few common choices of F may be found in Appendix C of Venot et al (2012). Here we use the Lindemann form, where we simply have F=1 (Lindemann et al 1922). Following the usual convention, the odd-and evennumbered reactions correspond to the forward and reverse reactions, respectively.…”

Section: Appendix D Chemical Networkmentioning

confidence: 99%

VULCAN: An Open-source, Validated Chemical Kinetics Python Code for Exoplanetary Atmospheres

Tsai

Lyons

Grosheintz

et al. 2017

ApJS

176

238

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We present an open-source and validated chemical kinetics code for studying hot exoplanetary atmospheres, which we name VULCAN. It is constructed for gaseous chemistry from 500 to 2500 K, using a reduced C-H-O chemical network with about 300 reactions. It uses eddy diffusion to mimic atmospheric dynamics and excludes photochemistry. We have provided a full description of the rate coefficients and thermodynamic data used. We validate VULCAN by reproducing chemical equilibrium and by comparing its output versus the disequilibriumchemistry calculations of Moses et al. and Rimmer & Helling. It reproduces the models of HD 189733b and HD 209458b by Moses et al., which employ a network with nearly 1600 reactions. We also use VULCAN to examine the theoretical trends produced when the temperature-pressure profile and carbon-to-oxygen ratio are varied. Assisted by a sensitivity test designed to identify the key reactions responsible for producing a specific molecule, we revisit the quenching approximation and find that it is accurate for methane but breaks down for acetylene, because the disequilibrium abundance of acetylene is not directly determined by transport-induced quenching, but is rather indirectly controlled by the disequilibrium abundance of methane. Therefore we suggest that the quenching approximation should be used with caution and must always be checked against a chemical kinetics calculation. A one-dimensional model atmosphere with 100 layers, computed using VULCAN, typically takes several minutes to complete. VULCAN is part of the Exoclimes Simulation Platform (ESP; exoclime.net) and publicly available at https://github.com/exoclime/VULCAN.

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“…[58] The Rice Ramsperger Kassel Marcus (RRKM) theory, [59,60] fundamental development of the unimolecular kinetic theory elaborated by Lindemann [61] and Hinshelwood [62], was then used to obtain the distribution of reaction products. In order to obtain these distributions as functions of time, RRKM and Master Equation (RRMK-ME) calculations were carried out by using Multiwell program suite.…”

Section: Theoretical Methodsmentioning

confidence: 99%