Rates of the reaction C2H3+H-2 -> C2H4+H
The reaction C2H3 + H2 → C 2H4 + H has been studied by different direct ab initio approaches. Accurate rate constants in the temperature range 200-1200 K have been derived by time-independent scattering theory, employing R-matrix propagation on a 2D reduced dimensional G3B3 potential energy surface....
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2006
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| _version_ | 1826260792960352256 |
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| author | Tautermann, C Wellenzohn, B Clary, D |
| author_facet | Tautermann, C Wellenzohn, B Clary, D |
| author_sort | Tautermann, C |
| collection | OXFORD |
| description | The reaction C2H3 + H2 → C 2H4 + H has been studied by different direct ab initio approaches. Accurate rate constants in the temperature range 200-1200 K have been derived by time-independent scattering theory, employing R-matrix propagation on a 2D reduced dimensional G3B3 potential energy surface. Reported experimental reaction rates at room temperature vary over 3 orders of magnitude as they have to be determined indirectly. The computed room temperature rate of 2.1 × 10-18 cm3 molecule-1 s-1 in this study should remove this ambiguity. At higher temperatures the calculated rates meet experimental rates from direct measurements very well. The use of a reduced dimensionality model is justified by comparing full-dimensional semiclassical tunnelling contributions to those derived on a 2D potential with the same method. The employed semiclassical approach (small curvature tunnelling) yields very similar rates to the scattering approach, thus showing that small curvature tunnelling is a very reliable method to describe reactions like these. |
| first_indexed | 2024-03-06T19:11:21Z |
| format | Journal article |
| id | oxford-uuid:16e17cd3-4899-41d1-ad56-b661c8175343 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:11:21Z |
| publishDate | 2006 |
| record_format | dspace |
| spelling | oxford-uuid:16e17cd3-4899-41d1-ad56-b661c81753432022-03-26T10:33:56ZRates of the reaction C2H3+H-2 -> C2H4+HJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:16e17cd3-4899-41d1-ad56-b661c8175343EnglishSymplectic Elements at Oxford2006Tautermann, CWellenzohn, BClary, DThe reaction C2H3 + H2 → C 2H4 + H has been studied by different direct ab initio approaches. Accurate rate constants in the temperature range 200-1200 K have been derived by time-independent scattering theory, employing R-matrix propagation on a 2D reduced dimensional G3B3 potential energy surface. Reported experimental reaction rates at room temperature vary over 3 orders of magnitude as they have to be determined indirectly. The computed room temperature rate of 2.1 × 10-18 cm3 molecule-1 s-1 in this study should remove this ambiguity. At higher temperatures the calculated rates meet experimental rates from direct measurements very well. The use of a reduced dimensionality model is justified by comparing full-dimensional semiclassical tunnelling contributions to those derived on a 2D potential with the same method. The employed semiclassical approach (small curvature tunnelling) yields very similar rates to the scattering approach, thus showing that small curvature tunnelling is a very reliable method to describe reactions like these. |
| spellingShingle | Tautermann, C Wellenzohn, B Clary, D Rates of the reaction C2H3+H-2 -> C2H4+H |
| title | Rates of the reaction C2H3+H-2 -> C2H4+H |
| title_full | Rates of the reaction C2H3+H-2 -> C2H4+H |
| title_fullStr | Rates of the reaction C2H3+H-2 -> C2H4+H |
| title_full_unstemmed | Rates of the reaction C2H3+H-2 -> C2H4+H |
| title_short | Rates of the reaction C2H3+H-2 -> C2H4+H |
| title_sort | rates of the reaction c2h3 h 2 gt c2h4 h |
| work_keys_str_mv | AT tautermannc ratesofthereactionc2h3h2gtc2h4h AT wellenzohnb ratesofthereactionc2h3h2gtc2h4h AT claryd ratesofthereactionc2h3h2gtc2h4h |