论文标题
凝结相中的光谱：中等极化性如何影响电荷转移染料
Optical spectra in condensed phases: how the medium polarizability affects charge-transfer dyes
论文作者
论文摘要
在设计分子功能材料时，必须对活性规范的特性（染料）的性质进行优化，以充分考虑环境影响。在这里，我们提出了一个有效的模型，以说明培养基极化性对电荷转移染料的性质的光谱效应。考虑了不同类别的分子，并且提出的抗糖溶剂化方法与绝热方法形成鲜明对比，后者目前在所有量子化学溶剂化方法中都采用了抗性方法。解决了过渡频率和频道形状，还讨论了培养基极化性在对称性现象中的作用。
When designing molecular functional materials, the properties of the active specie, the dye, must be optimized fully accounting for environmental effects. Here we present an effective model to account for the spectroscopic effects of the medium electronic polarizability on the properties of charge-transfer dyes. Different classes of molecules are considered and the proposed antiadiabatic approach to solvation is contrasted with the adiabatic approach, currently adopted in all quantum chemical approaches to solvation. Transition frequencies and band-shapes are addressed, and the role of the medium polarizability on symmetry-breaking phenomena is also discussed.
