Theoretical modeling study of the reaction H + CF4 →HF + CF3

dc.creatorCobos, Carlos Jorge
dc.creatorKnight, Gary
dc.creatorMarshall, Paul
dc.creatorTroe, Jürgen
dc.date2021
dc.date2021-05-21T17:19:09Z
dc.date.accessioned2023-07-15T01:48:24Z
dc.date.available2023-07-15T01:48:24Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/119190
dc.identifierissn:1097-4601
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7459660
dc.descriptionThe high-temperature hydrogenation of CF4 in mixtures of CF4 and H2 is assumed to involve the reaction H + CF4 → HF + CF3. The hydrogen atoms here are either formed by the reaction of F and CF3 (i.e., the products of the thermal dissociation of CF4) with H2, or by the thermal dissociation of H2. In the former case, a complicated chain process is started, while the reaction proceeds in a more direct way in the latter. This article determines the rate constant of the reaction H + CF4 → HF + CF3, characterizing its transition state by quantum-chemical methods.Over the temperature range 1000–3000 K, the most accurate results for the rate constant can be represented in the form 1.64 × 1014 (T/1000 K)1.95 exp(−178.8 kJ mol–1/RT) cm3 mol–1 s–1, based on coupled cluster theory extrapolated to the complete basis set limit, and incorporating vibrational anharmonicity, electron correlation through CCSDT(Q), and relativistic and non-Born–Oppenheimer effects.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.formatapplication/pdf
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
dc.subjectQuímica
dc.subjectHydrogenation
dc.subjectRate constant
dc.subjectReaction
dc.titleTheoretical modeling study of the reaction H + CF4 →HF + CF3
dc.typeArticulo
dc.typeArticulo


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