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Ab Initio Study of RDX Decomposition Mechanisms

✍ Scribed by Wu, Christine J.; Fried, Laurence E.


Book ID
120260885
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
149 KB
Volume
101
Category
Article
ISSN
1089-5639

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Methanediol decomposition mechanisms: A
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The alternative decomposition reactions CH,(OH), + CH,O + H,O and CH,(OH), + H,O + CH,O + 2H,O are investigated using the semiempirical PM3 as well as the ab initio HF/3-21G, HF/6-31G, HF/6-31C\* \*, and MP2/6-31G\* \* calculations. Reactants, products, and appropriate transition states are located