- Abstract:
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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 combin...
Expand abstract - Publication status:
- Published
- Peer review status:
- Peer reviewed
- Version:
- Publisher's version
- Files:
-
-
(pdf, 1.5MB)
-
- Publisher copy:
- 10.1021/acs.jpca.7b04282
-
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- Publisher:
- American Chemical Society Publisher's website
- Journal:
- Journal of Physical Chemistry A Journal website
- Volume:
- 121
- Issue:
- 33
- Pages:
- 6200–6210
- Publication date:
- 2017-07-13
- Acceptance date:
- 2017-07-13
- DOI:
- EISSN:
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1520-5215
- ISSN:
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1089-5639
- Pubs id:
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pubs:709079
- URN:
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uri:3af4d2af-c388-42db-ab21-d4b37ff881fb
- UUID:
-
uuid:3af4d2af-c388-42db-ab21-d4b37ff881fb
- Local pid:
- pubs:709079
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2017
- Notes:
-
Copyright © 2017 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Journal article
A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures
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