A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures
Theoretical and experimental results are presented for the pyrolytic decomposition of the nerve agent sarin (GB) in the gas phase. High level quantum chemistry calculations are performed together with a semiclassical transition state theory for describing quantum mechanical tunneling. The experiment...
| Main Authors: | , , , , , |
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| Format: | Journal article |
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American Chemical Society
2017
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| _version_ | 1797063533611974656 |
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| author | Shan, X Vincent, JC Kirkpatrick, S Walker, MD Sambrook, MR Clary, DC |
| author_facet | Shan, X Vincent, JC Kirkpatrick, S Walker, MD Sambrook, MR Clary, DC |
| author_sort | Shan, X |
| collection | OXFORD |
| description | Theoretical and experimental results are presented for the pyrolytic decomposition of the nerve agent sarin (GB) in the gas phase. High level quantum chemistry calculations are performed together with a semiclassical transition state theory for describing quantum mechanical tunneling. The experimental and theoretical results for the temperature dependence of the survival times show very good agreement, as does the calculated and measured activation energy for thermal decomposition. The combined results suggest that the thermal decomposition of GB, for temperature ranging from 350 °C to 500 °C, goes through a pericyclic reaction mechanism with a transition state consisting of a six-membered ring structure. |
| first_indexed | 2024-03-06T21:01:15Z |
| format | Journal article |
| id | oxford-uuid:3af4d2af-c388-42db-ab21-d4b37ff881fb |
| institution | University of Oxford |
| last_indexed | 2024-03-06T21:01:15Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:3af4d2af-c388-42db-ab21-d4b37ff881fb2022-03-26T14:04:47ZA combined theoretical and experimental study of sarin (GB) decomposition at high temperaturesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:3af4d2af-c388-42db-ab21-d4b37ff881fbSymplectic Elements at OxfordAmerican Chemical Society2017Shan, XVincent, JCKirkpatrick, SWalker, MDSambrook, MRClary, DCTheoretical and experimental results are presented for the pyrolytic decomposition of the nerve agent sarin (GB) in the gas phase. High level quantum chemistry calculations are performed together with a semiclassical transition state theory for describing quantum mechanical tunneling. The experimental and theoretical results for the temperature dependence of the survival times show very good agreement, as does the calculated and measured activation energy for thermal decomposition. The combined results suggest that the thermal decomposition of GB, for temperature ranging from 350 °C to 500 °C, goes through a pericyclic reaction mechanism with a transition state consisting of a six-membered ring structure. |
| spellingShingle | Shan, X Vincent, JC Kirkpatrick, S Walker, MD Sambrook, MR Clary, DC A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title | A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title_full | A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title_fullStr | A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title_full_unstemmed | A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title_short | A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures |
| title_sort | combined theoretical and experimental study of sarin gb decomposition at high temperatures |
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