CHINESE JOURNAL OF ENERGETIC MATERIALS
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含NO2分子热解自由基机理的UHF-AM1研究(Ⅲ)硝胺及其甲基衍生物
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UHF-AM1 STUDY ON RADICAL MECHANISM OF NO2-CONTAINING MOLECULE PYROLYSIS(Ⅲ)NITRAMINE AND ITS METHYL DERIVATIVES
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    摘要:

    用量子化学中的非限制Hartree-Fock自洽场AM1(UHF+SCF+AM1)方法计算了下达三个反应NH2NO2→·NH2+·NO2(1)CH3NHNO2→CH3NH+·NO2(2)(CH32NNO2→(CH32N·+·NO2(3)的过渡态和活化能,给出了位能曲线。发现它们的活化能与反应物的N-N键级之间存在平行递变关系。PM3计算重现了类似结果。

    Abstract:

    UHF-SCF-AM1 method in quantum chemistry was used to calculate thefollowing three reactions : NH2NO2→·NH2+·NO2 (1) CH3NHNO2→CH3NH+·NO2(2)(CH32NNO2→(CH32N·+·NO2(3)Their potential energy curves, transition states and activation energies were obtained. It is found that there is a parallel relationship between the bond order of N-N in the reactant molecules of the three reactions and the activation energy of their N-N bond breading.These results were reproduced by the corresponding PM3 calculation.

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樊建芬,肖鹤鸣,李永红,等.含NO2分子热解自由基机理的UHF-AM1研究(Ⅲ)硝胺及其甲基衍生物[J].含能材料, 1995, 3(4):1-6.
Fan Jian-fen, Xiao He-ming, Li Yong-hong, et al. UHF-AM1 STUDY ON RADICAL MECHANISM OF NO2-CONTAINING MOLECULE PYROLYSIS(Ⅲ)NITRAMINE AND ITS METHYL DERIVATIVES[J]. Chinese Journal of Energetic Materials, 1995, 3(4):1-6.

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  • 在线发布日期: 2011-11-02
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