有机链状分子的定域分子轨道的研究

利用Foster-Boys定域化程序和STO-3G ab initio方法,对含有C、H、O、N原子的100多个有机链状分子进行了研究,得到定域分子轨道能量及其相互作用参数。应用这些参数和定域分子轨道模型,对于众多的含有C、H、O、N原子的有机链状分子,可得到相应的正则分子轨道能量及其与定域分子轨道的关系。以此预测它们的电离能,结果与实验值符合较好。

Studies on Localized Molecular Orbitals of Organic Chain Molecules

By using Foster-Boys Localization procedure and ab initio STO-3G method, more than one hundred of organic chain molecules which contain C, H, O and N atoms were investigated and the LMO energies and their interaction parameters were obtained. For numerous organic chain molecules containing C, H, O, N atoms, these parameters and LMO model can be employed to get the energies of corresponding canonical molecular orbitals and their relation to LMO's and to predict their ionization energies which are in good agreement with experimental results.