拉曼峰强中的信息

The Information Embedded in the Raman Intensity

本文阐述如何从拉曼峰强中，萃取出分子在拉曼过程中，电荷分布变化的信息，包括表面增强拉曼谱，并探讨此方法在拉曼旋光谱学中的应用。经由旋光拉曼的工作，我们得到了键极化率和电荷的对应关系，从而定量了解到拉曼激发虚态中，键上电荷的分布情形，并了解到分子中大约有20％的电子参与到拉曼的过程。

In this article, we show how to extract the electronic charge distribution of a molecular Raman excited virtual state from its spectral intensity, including that from the surface enhanced Raman scattering, as well. We also explore the application of our algorithm on the Raman optical activity （ROA）, by which, the bond polarizability and electron number are correlated, and therefore quantitatively understand the charge distributions on the bonds in the virtual state. It is determined that there are 20% electrons in a molecule contributive to the Rarnan process.