A Theoretical Study of the Astrochemical 13C12CS + H → 12C13CS + H Reaction
| Autor: | Dahbia Talbi |
|---|---|
| Přispěvatelé: | Laboratoire Univers et Particules de Montpellier (LUPM), Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Reaction mechanism
010304 chemical physics Chemistry [SDU.ASTR.SR]Sciences of the Universe [physics]/Astrophysics [astro-ph]/Solar and Stellar Astrophysics [astro-ph.SR] Interstellar cloud Ab initio General Chemistry 01 natural sciences Quantum chemistry Catalysis Isotopomers 13. Climate action Ab initio quantum chemistry methods 0103 physical sciences Physical chemistry Density functional theory [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] 010303 astronomy & astrophysics |
| Zdroj: | Australian Journal of Chemistry Australian Journal of Chemistry, CSIRO Publishing, 2018, 71, pp.311. ⟨10.1071/CH17582⟩ |
| ISSN: | 0004-9425 |
| DOI: | 10.1071/CH17582⟩ |
| Popis: | International audience; A quantitative ab initio study of the carbon isotope-exchange reaction 13C12CS + H → 12C13CS + H was performed at the RCCSD(T)/aug-cc-pVQZ//M06–2X/aug-cc-pVTZ level of theory, revealing that this reaction is barrier-less. This result validates the chemical hypothesis of Furuya et al., who suggested this reaction to be responsible for the 12C13CS/13C12CS isotopomer ratio observed to be higher than unity in cold interstellar clouds. |
| Databáze: | OpenAIRE |
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