用gaussian DFT计算出的Raman activity 是不是就是实验中的intensity? 我查有关参考书上说有关键词freq=raman 就能够计算raman intensity,但是在view结果里Raman spectrum 里却是activity,这是为什么? 我在GaussView 3.1 教程_英文版中105页看到下面这句话 In this case, we seethe vibrational frequencies, infrared ...
谢谢！使用plot spectrum画图，左边y轴是relative Raman intensity，右边y轴是activity，使用功能2 expor ....
如题！用DFT计算出的Raman activity 是不是就是实验中的intensity?
Raman Intensity Raman shift ( cm )Slater, P R
Barron LD, Hecht L, McColl IH, Blanch EW (2004) Raman optical activity comes of age. Mol Phys 102:731–744L. D. Barron, L. Hecht, I. H. McColl, E. W. Blanch. Raman optical activity comes of age. Mol. Phys., 102(8) (2004) 731-744....
Four intensity measurements of the laser beam allow the determination of the term $\\\cos 2n \\\cos 2 heta$, which determines the magnitude of the $artifacts^{2}$. In the ROA unit now operational at Hunter College, this term is computed in real time by the instrument control processor...
band around 1350 cm-1 arises from disorder, and is very weak in a single graphene sheet but increases in intensity with the number of layers. Thus, the shift of the G band and relatively intense D band indicate small stacks of quite disordered graphene sheets....
graphite→GOreduced→GO path the Raman spectra undergo significant changes. Specifically, the G band broadened significantly and displayed a shift to higher frequencies (blue-shift),and the D band grew in intensity. The Raman spectrum of our sample contains a G band at 1584 cm-1, a D band ...
A complete theory of natural circular polarization Raman optical activity (ROA) is presented that, for the first time, includes explicit dependence on the polarization and propagation vectors of the incident and scattered photons. The general theory directly yields Raman and ROA intensity expressions ...
The Raman signal: The Raman scattering intensity is proportional to ν 4, where ν is the frequency of the excitation laser radiation, i.e. lower excitation wavelength lead to higher Raman signals. The fluorescence signal: Many samples show strong fluorescence when excited in the UV or blue reg...