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在MP4／6-31G*／／RHF／6-31G*理论水平上，对单态甲撑插入甲醛中碳氧双链生成环氧乙烷的反应（CH2（1A）＋CH2O→C2H4O）进行了从头算研究。发现其反应历程由两步组成：1）反应物沿反应坐标接近，体系能量单调下降，生成平而松散环状的分子复合物（MC）；2）分子复合物沿反应坐标经由一过渡态（TS）重排为产物环氧乙烷，此步的势垒只有36．99kJ·mol-1。进而计算了该反应的热力学函数和动力学性质，并进行了讨论。当设法将甲醛引入产生活性中间体CH2（1A）的体系中，该反应有可能成为在室温下制备环氧乙烷的非催化途径。
At the theoretical level of MP4 / 6-31G * / / RHF / 6-31G *, the reaction of monomelic methylene insertion oxycarbide in formaldehyde (CH2 (1A) + CH2O → C2H4O) Counting research. It is found that the reaction process consists of two steps: 1) the reactants are close to the reaction coordinate, the energy of the system monotonically decreases, resulting in a flat and loose cyclic molecular complex (MC); 2) the molecular complex passes along the reaction coordinate via a transition state TS) rearrangement as the product ethylene oxide, the barrier of this step is only 36.99kJ · mol-1. Then the thermodynamic functions and kinetic properties of the reaction were calculated and discussed. When trying to introduce formaldehyde into the system that produces the active intermediate CH2 (1A), the reaction is likely to become a non-catalytic pathway for the production of ethylene oxide at room temperature.