用INDO系列方法对吩噻嗪、N-甲基吩噻嗪及其自由基正离子进行了几何构型优化,中性分子为蝶状折叠形,自由基正离子为平面构型.以优化构型为基础,计算了上述四种分子、离子的电荷密度、自旋密度、键序和电子光谱,对光谱进行理论指认的同时,讨论了从中性分子到离子谱带红移的原因.所有理论计算值均与实验值一致. The geometrical configurations of phenothiazine, N-methylphenothiazine and their free radical cations were optimized by the INDO series of methods. The neutral molecules were butterfly folds and the free radical positive ions were planar. Type, the charge density, spin density, bond order and electron spectrum of the above four kinds of molecules are calculated, and the reason for the red shift of the spectrum from the neutral molecule to the ion band is theoretically described. All theories Calculated values ​​are consistent with the experimental value.