The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is made by a variational method in the hypothesis that the molecular polarizability does not change in time of the absorption process. Ternary solutions of PCCM in protic binary solvents are used here, both establishing the contribution of each type of interaction to the spectral shift and to characterize the composition of the first solvation shell of PCCM. Results are compared with those obtained before for other binary solvents. The difference between the interaction energies in molecular pairs of PCCM-active solvent and PCCM-less active solvent was also estimated based on the cell statistical model of the ternary solutions.

中文翻译：

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表征溶液中分子间相互作用和估计溶质激发态偶极矩的计算和光谱方法

在量子化学计算和吡啶鎓二甲氧基甲基 (PCCM) 的溶剂化变色研究中获得的结果相互关联，以估计该分子激发态的电偶极矩。该估计是通过假设分子极化率不随吸收过程而变化的变分方法进行的。这里使用 PCCM 在质子二元溶剂中的三元溶液，既确定了每种类型的相互作用对光谱位移的贡献，又表征了 PCCM 的第一个溶剂化壳的组成。结果与之前获得的其他二元溶剂的结果进行了比较。