选择22种具有双键的有机小分子(含C、H、O和N原子)作模型分子,应用ab initioSTO-3G和Foster-Boys定域化分子轨道程序,对它们的定域分子轨道进行了研究,得到了定域分子轨道能量,确定了相应分子轨道间的相互作用。对烯类分子的光电子能谱进行了分析,结果较为满意。 Twenty-two organic small molecules with double bonds (including C, H, O, and N atoms) were selected as model molecules. Localized molecular orbital procedures were performed using ab initio STO-3G and Foster-Boys localized molecular orbital procedures Study, got localized molecular orbital energy, to determine the interaction between the corresponding molecular orbital. The photoelectron spectra of olefinic molecules were analyzed and the results were satisfactory.