The mechanism and kinetics of decomposition of 5-aminotetrazole |
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Authors: | Jian-Guo Zhang Li-Na Feng Shao-Wen Zhang Tong-Lai Zhang Hui-Hui Zheng |
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Affiliation: | (1) State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, P. R. China;(2) School of Science, Beijing Institute of Technology, Beijing, 100081, P. R. China |
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Abstract: | The pathway and ab initio direct kinetics of the decomposition 5-aminotetrazole (5-ATZ) to HN3 and NH2CN was investigated. Reactant, products and transition state were optimized with MP2 and B3LYP methods using 6–311G** and aug-cc-pVDZ basis sets. The intrinsic reaction coordinate curve of the reaction was calculated using the MP2 method with 6–311G** basis set. The energies were refined using CCSD(T)/6–311G**. Rate constants were evaluated by conventional transition-state theory (CVT) and canonical variational transition-state theory (TST), with tunneling effect over 300 to 2,500 K. The results indicated that the tunneling effect and the variational effect are small for the calculated rate constants. The fitted three-parameter expression calculated using the CVT and TST methods are and , respectively. Figure The mechanism of the decomposition process of 5-ATZ to HN3 and NH2CN |
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Keywords: | 5-Aminotetrazole Ab initio calculation Transition state theory Rate constant |
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