Simplified Representation of Multichannel Thermal Unimolecular Reactions. II. Refined Parametrization of Formaldehyde Dissociation
| Autor: | Vladimir Ushakov, Jürgen Troe, Anatoli I. Maergoiz |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
010304 chemical physics Formaldehyde Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences 7. Clean energy Dissociation (chemistry) chemistry.chemical_compound chemistry 0103 physical sciences Thermal Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Zeitschrift für Physikalische Chemie. 234:1359-1369 |
| ISSN: | 2196-7156 0942-9352 |
| DOI: | 10.1515/zpch-2019-1580 |
| Popis: | Simplified representations of branching fractions for thermal unimolecular two-channel reactions are discussed. The dissociation of formaldehyde serves as an illustrative example. Quantum-corrected classical trajectory calculations on an ab initio potential energy surface are combined with master equation calculations for collisional energy transfer. The treatment accounts for roaming atom dynamics. The dependence of the channel branching fractions on the bath gas pressure and temperature, on the collision efficiencies, and on the difference of channel threshold energies, are explored. It is discussed to what extent the derived simplified representations of channel branching fractions can be generalized. |
| Databáze: | OpenAIRE |
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