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

The 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...

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Autores principales: Cobos, Carlos Jorge, Knight, Gary, Marshall, Paul, Troe, Jürgen
Formato: Articulo
Lenguaje:Inglés
Publicado: 2021
Materias:
Química
Hydrogenation
Rate constant
Reaction
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/119190
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-119190
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Hydrogenation
Rate constant
Reaction
spellingShingle Química
Hydrogenation
Rate constant
Reaction
Cobos, Carlos Jorge
Knight, Gary
Marshall, Paul
Troe, Jürgen
Theoretical modeling study of the reaction H + CF4 →HF + CF3
topic_facet Química
Hydrogenation
Rate constant
Reaction
description The 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.
format Articulo
Articulo
author Cobos, Carlos Jorge
Knight, Gary
Marshall, Paul
Troe, Jürgen
author_facet Cobos, Carlos Jorge
Knight, Gary
Marshall, Paul
Troe, Jürgen
author_sort Cobos, Carlos Jorge
title Theoretical modeling study of the reaction H + CF4 →HF + CF3
title_short Theoretical modeling study of the reaction H + CF4 →HF + CF3
title_full Theoretical modeling study of the reaction H + CF4 →HF + CF3
title_fullStr Theoretical modeling study of the reaction H + CF4 →HF + CF3
title_full_unstemmed Theoretical modeling study of the reaction H + CF4 →HF + CF3
title_sort theoretical modeling study of the reaction h + cf4 →hf + cf3
publishDate 2021
url http://sedici.unlp.edu.ar/handle/10915/119190
work_keys_str_mv AT coboscarlosjorge theoreticalmodelingstudyofthereactionhcf4hfcf3
AT knightgary theoreticalmodelingstudyofthereactionhcf4hfcf3
AT marshallpaul theoreticalmodelingstudyofthereactionhcf4hfcf3
AT troejurgen theoreticalmodelingstudyofthereactionhcf4hfcf3
bdutipo_str Repositorios
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