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Explanation of the relation between atomic oxygen and energy contents released from combustion of nitro compounds using PM3 method | ||
| Diyala Journal For Pure Science | ||
| Article 1, Volume 6, Issue 2, 2010, Pages 450-463 | ||
| Author | ||
| Salah aldin jassim | ||
| Abstract | ||
| The goal of this work is to diagnostic the high energy content of 1 , 3, 3 trinitroazetidine (TNAZ) by follows the decomposition pathways to investigate the endothermic and exothermic reactions due to study the potential energy surfaces (PES) . Dissociation of this compounds based on changes in molecular geometry which was accomplished by stepwise increasing of bond lengths (assumed during combustion process ) in addition to changes in bond angles which produce new isomers by rearrangement phenomena. This job was carried out by using PM3 calculations which is one of the semiempirical molecular modeling. | ||
| Keywords | ||
| atomic oxygen; energy contents released; method | ||
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