In this work, we demonstrated the electrostatic and polarization effects created from distributed atomic point charges and polarizabilities of solvent molecules, respectively, when calculating optical response properties of solution‐phase molecule within the context of the discrete solvent reaction field. Aqueous p‐nitroaniline molecule was selected as the model system for our research purpose. One‐ and two‐photon absorption spectra were constructed by carrying out the damped response theory calculations within time‐dependent density functional theory. As compared to the full treatment, we investigated different effects of electrostatics and polarizations on spectral parameters of interest. Our calculations showed that the larger contributions to the calculated red shift in excitation energy was from electrostatic term, but polarization contribution was comparable in magnitude. On the other hand, electrostatic term was the principal feature for absorption strength and spectral width.

中文翻译：

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分布原子点电荷和溶剂分子的极化率在对硝基苯胺水溶液的一光子和二光子吸收光谱中的作用

在这项工作中，当在离散溶剂反应场的背景下计算溶液相分子的光学响应特性时，我们分别展示了由分布的原子点电荷和溶剂分子的极化性所产生的静电和极化效应。水性p为了我们的研究目的，选择了硝基硝基苯胺分子作为模型系统。通过在依赖于时间的密度泛函理论中进行阻尼响应理论计算，构建了一个和两个光子吸收光谱。与完全处理相比，我们研究了静电和极化对感兴趣的光谱参数的不同影响。我们的计算表明，对计算出的激发能红移的较大贡献来自静电项，但极化贡献的大小可比。另一方面，静电项是吸收强度和光谱宽度的主要特征。