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在３－２１Ｇ基组水平上对腺嘌呤与羟基自由基反应的可能产物自由基进行了ＵＨＦ从头算研究．根据总能量、自旋密度和键长的计算结果，从理论上确认了Ｃ－４位和Ｃ－８位加成机制，得到了与实验一致的结论．
Ab initio UHF ab initio studies of the possible free radicals of adenine and hydroxyl radicals at the 3-21G basis set. According to the calculation results of total energy, spin density and bond length, the addition mechanism of C-4 and C-8 is confirmed theoretically, and the conclusion is consistent with the experiment.