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A combined theoretical and experimental study of sarin (GB) decomposition at high temperatures

Abstract:

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...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1021/acs.jpca.7b04282

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Department:
Oxford, MPLS, Chemistry, Physical & Theoretical Chem
Role:
Author
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Funding agency for:
Shan, X
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Funding agency for:
Clary, DC
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:
1520-5215
ISSN:
1089-5639
Pubs id:
pubs:709079
URN:
uri:3af4d2af-c388-42db-ab21-d4b37ff881fb
UUID:
uuid:3af4d2af-c388-42db-ab21-d4b37ff881fb
Local pid:
pubs:709079

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