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该文是用非限制性Ｈａｒｔｒｅｅ－Ｆｏｃｋ自洽场分子轨道方法（ＵＨＦ－ＳＣＦ－ＭＯ）研究硝基（ＮＯ２）化合物热解（生成双自由基）机理的第２报。通过ＡＭ１计算求得反应ＣＨ３ＯＮＯ２→ＣＨ３Ｏ＋ＮＯ２的过渡态，给出了合理的热解位能曲线。经零点能校正计算得活化能为８１．４２２ｋＪｍｏｌ－１，得到以往用限制性Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＲＨＦ）计算不能求得的自由基反应的过渡态和活化能
This is the second report on the mechanism of the pyrolysis (generation of diradicals) of nitro compounds (NO2) using the non-limiting Hartree-Fock self-consistent field orbital method (UHF-SCF-MO) Calculated by AM1 reaction CH3ONO2 → CH3O + NO2 transition state, gives a reasonable potential energy curve. The zero point can be corrected to calculate the activation energy of 81.422kJmol-1, obtained in the past with the restriction Hartree-Fock (RHF) can not be calculated free radical reaction transition state and activation energy