Interaction of TATB with Cu and Cu+1. A DFT study
Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals, such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then, interaction o...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2019-02-01
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| Series: | Defence Technology |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214914718300709 |