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采用根据连续介质理论和热力学约束平衡态方法得到的新非平衡态静电溶剂化能公式,在单球孔穴点偶极模型近似下推导得到了吸收/发射光谱移动计算的新解析公式.在CASSCF(6,5)/6-31++G**水平上分别计算了邻位、间位、对位三种二氮杂苯异构体真空中的n→π*跃迁吸收光谱能量值和在5种不同极性溶剂中的偶极矩,并讨论了三种异构体偶极矩变化和溶剂极性变化对n→π*跃迁的吸收光谱移动的影响.
The new non-equilibrium electrostatic solvation energy formula obtained from continuum theory and thermodynamics equilibrium equilibrium method was used to derive a new analytical formula for the absorption / emission spectral shift in the single-hole cavity point dipole model. The energies of n → π * transition absorption spectra in the vacuum of three diazadiene isomers at the ortho, meta and para positions of And the influence of solvent polarity on the absorption spectra of n → π * transitions was discussed.