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用从头算方法在ＵＨＦ／３－２１Ｇ水平上研究了Ｈ＋ＣＯ２_ＣＯ＋ＯＨ的反应机理，指出该反应分为３个基元过程进行，第一步为速控步骤。同时用Ｆｕｋｕｉ的内禀反应坐标理论计算了ＩＲＣ，证实了上述反应机理。用传统过渡态理论和变分过渡态理论及相关的隧道效应校正计算了反应的速率常数。
The ab initio method was used to study the reaction mechanism of H + CO2_CO + OH at UHF / 3-21G level. The reaction was divided into three basic processes. The first step was speed control. At the same time, IRC was calculated by Fukui’s intrinsic reaction coordinate theory, which confirmed the above reaction mechanism. The reaction rate constants were calculated by the traditional transition state theory and the theory of variational transition states and the related tunneling effects.