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中文摘要：
采用密度泛函理论（DFT）的B3P86方法，在6—311G＊＊基组水平上，优化出CH3自由基的稳定构型为双重态D3h构型，并得出基态的简正振动频率、转动常数．在此基础上，根据对称陀螺分子红外光谱跃迁定则，计算了谱线跃迁频率．使用以上数据，我们研究了不同温度下CH3自由基地平行谱带谱线强度，并分析了谱线强度随温度的变化规律．结果表明直到1600K时，谱线强度计算值和实验结果符合很好．表明对CH3自由基在高温下谱线强度的计算方法是成功的．进而计算了CH3自由基在2000和3000K时v2谱带谱线强度及模拟光谱，并总结其光谱精细结构随温度变化的规律．同时本文也给出了CH3自由基v3垂直谱带在296和3000K时的模拟光谱．
英文摘要：
Using B3P86 density functional methods and 6-311G＊＊ basis set the molecular geometries, vibration frequency and rotation constants of the ground state of CH3 are calculated. The transition frequency were calculated using symmetric top model, and given the line intensities of v2 transition bands of CH3 at different temperature, and found the law of the line intensities changed with the temperature. Results showed that our line intensities data up to 1600 K are in excellent agreement with the experimental data, which provide a strong support for the calculation of line intensity at high temperature. Furthermore, the line intensities and spectral simulations of v2// band at the higher temperatures 2000 and 3000 K were presented and the change in fine structure of v2 band with the temperature was discussed. At the same time, the line intensity and spectral of v3 band of the CH3 radical at the temperature 296 and 3000 K were presented.
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