DFT Calculations for the HONO Elimination Process of CL-20 Conformers
The HONO elimination process is regarded to be an important initial decomposition process of energetic nitramines. Four CL-20 conformers based on the ε-CL-20 were obtained by the optimization at the m062x/cc-pvtz level in this study, and the Transition State (TS) and Intrinsic Reaction Coordinate (I...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/3875282 |
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