A Theoretical Study of the Astrochemical 13C12CS + H → 12C13CS + H Reaction
Dahbia Talbi
+ Author Affiliations
- Author Affiliations
Laboratoire Univers et Particules de Montpellier, CNRS-Université de Montpellier, Campus Triolet, Place Eugène Bataillon, 34095 Montpellier Cedex 05, France. Email: dahbia.talbi@umontpellier.fr
Australian Journal of Chemistry 71(4) 311-314 https://doi.org/10.1071/CH17582
Submitted: 9 November 2017 Accepted: 18 December 2017 Published: 9 January 2018
Abstract
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.
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