Journal ArticleDOI
HYDROGEN ATOM ABSTRACTION BY METHYL RADICALS IN METHANOL GLASSES AT 67 TO 77$sup 0$K.
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This article is published in Journal of the American Chemical Society.The article was published on 1972-01-01. It has received 54 citations till now. The article focuses on the topics: Hydrogen atom abstraction & Radiolysis.read more
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Quantum dynamics in low-temperature chemistry
TL;DR: A contemporary review of quantum models of chemical reactions is presented in this paper, where the correlation between the quantum rate constant and spectral properties of the heat bath and dynamics of intramolecular vibrations is considered.
Journal ArticleDOI
Theoretical study of the kinetics of the hydrogen abstraction from methanol. 3. Reaction of methanol with hydrogen atom, methyl, and hydroxyl radicals
Jerzy T. Jodkowski,Jerzy T. Jodkowski,Marie Therese Rayez,J.C. Rayez,Tibor Bérces,Sándor Dóbé +5 more
TL;DR: In this paper, the total energies at stationary points of the potential energy surfaces for the reaction systems were obtained at MP2 and MP4 levels and improved by using Gaussian-2 (G2) methodology.
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Hydrogen atom abstraction by methyl radicals in methanol glasses at 15–100 K: evidence for a limiting rate constant below 40 K by quantum-mechanical tunneling
TL;DR: In this paper, a model for quantum-mechanical tunneling in the solid state at low temperatures has been proposed for hydrogen atom abstraction by methyl radicals in methanol glasses.
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Calculation of isotope effects from first principles.
TL;DR: In addition to the stability of a given complex, the rate at which a proton transfers from one group to another is likewise affected by deuterium substitution, viz. kinetic isotope effects (KIEs), which is enlarged as the temperature drops, particularly if the calculation of KIE includes proton tunneling.
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The tunneling dynamics of the low temperature H exchange reactions
TL;DR: In this article, a simple method for calculating the tunneling linear hydrogen atom exchange reaction is proposed for heavy reactants, whose main feature is the competing of two sniall probabilities of a sufficientiv close reactant approaching and of H transfer.