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本文用INDO/CI方法计算了中位取代四苯基镍卟啉的电子结构与光谱。分子轨道能级表明平面型和垂直型的基态最高占有π轨道(a_(1w)和a_(2w))与次高占有轨道间有较大的能隙。计算的低激发态跃迁光谱表明,最低能量跃迁Q带和B带计算值与实验值符合较好,但N带与L带计算值偏高。算出的最低(nπ~*)跃迁出现在37000 cm~(-1)左右。
In this paper, the electronic structures and spectra of the substituted phenyl tetraphenylporphyrins were calculated by INDO / CI method. The molecular orbital energy levels show that there is a large energy gap between the highest occupied orbitals (a_ (1w) and a_ (2w)) and the next higher occupied orbit of the planar and vertical type. The calculated low-excitation transition spectra show that the calculated values of Q and B bands of the lowest energy transition agree well with the experimental values, but the calculated values of N and L are higher. The calculated lowest (nπ ~ *) transition appears around 37000 cm -1.