凝聚相中的光谱：介质极化率如何影响电荷转移染料
Optical spectra in condensed phases: how the medium polarizability affects charge-transfer dyes
摘要：
在设计分子功能材料时，必须充分考虑环境效应来优化活性物质（染料）的性质。在这里，我们提出了一个有效的模型来解释的光谱效应的介质电子极化的电荷转移染料的性质。被认为是不同类别的分子和建议的反绝热溶剂化的方法与绝热的方法，目前通过的所有量子化学方法溶剂化。过渡频率和频带形状的地址，和介质的极化率的破缺现象的作用进行了讨论。
英文摘要：
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.
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