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通过光谱分析, 从类杂芪分子的基态到第一电子激发态的紫外-可见吸收光谱中, 得到了类杂芪分子在溶剂中的基态和第一电子激发态间的Gibbs自由能差和基态重组能. 通过相关分析, 发现在所研究的溶剂中, 类杂芪的分子一阶超极化率和Gibbs自由能、基态重组能之间具有非线性相关特性. 进一步分析发现不同类杂芪分子在同一种溶剂中的分子一阶超极化率不仅和相邻碳碳单双键的平均键长变化(BLA)之间具有非线性相关特性, 而且和Gibbs自由能、基态重组能之 间也具有非线性相关特性. 结果证明了类杂芪分子的分子一阶超极化率是一个具有热力学特征的物理量.
By spectral analysis, the Gibbs free energy difference between the ground state and the first electron excited state of the quasi stilbene molecule in the solvent and the ground state from the ground state of quasi stilbene molecule to the first electron excited state were obtained. Through the correlation analysis, it was found that there was a nonlinear correlation between the first-order hyperpolarizability and the Gibbs free energy and the ground state recombination energy in the studied solvents.Further analysis showed that different kinds of stilbene molecules The first-order hyperpolarizabilities of the molecules in the same solvent are not only nonlinearly correlated with the mean bond length change (BLA) of adjacent carbon-carbon single and double bonds, but also between Gibbs free energy and ground state recombination energy It is proved that the first-order hyperpolarizability of quasi-stilbene molecules is a thermodynamic characteristic.