A new model for the calculation of homogeneously broadened Raman spectral bandwidths and bandshapes,Journal of Raman Spectroscopy

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A new model for the calculation of homogeneously broadened Raman spectral bandwidths and bandshapes
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2021-09-14 , DOI: 10.1002/jrs.6248
Ryan S. Jakubek ₁

Affiliation

Raman spectral bandwidths and bandshapes can provide detailed information on the physics and chemistry of a sample. The Raman band reported by a spectrometer (observed Raman band [ORB]) is a result of contributions from the true, intrinsic Raman band (IRB) and the spectrometer slit function. To obtain the IRB spectral width and shape, the effects of the spectrometer slit function must be removed from the ORB by measuring the spectrometer slit function and modeling the ORB as a convolution of the IRB and slit function. Though this model has proven to be useful, it is not based on physical parameters of the measurement and is limited. Thus, new ways to model Raman bandshape and bandwidth are needed. I previously developed a new method of modeling Raman bands using spectrometer geometric optics to examine the dependence of Raman band intensity on slit width. The model calculates the intensity of the ORB from the contributions of a continuum of dispersed slit functions. Here, I extend the use of this model for examining ORB spectral widths and shapes. I show that the model produces the same result as the convolution model when using Lorentzian Raman and Gaussian slit functions, confirming the validity of the model. However, in contrast to the convolution model, the new model is based on spectrometer geometric optics allowing one to account for various optical effects when modeling Raman spectra. This is demonstrated by modeling the effects of slit width on the Raman spectrum. I use the model to provide a detailed, physical understanding of the effects of slit width and IRB width on Raman bandshapes.

中文翻译：

计算均匀展宽拉曼光谱带宽和带形的新模型

拉曼光谱带宽和波段形状可以提供有关样品物理和化学的详细信息。光谱仪报告的拉曼波段（观察到的拉曼波段 [ORB]）是真实的本征拉曼波段 (IRB) 和光谱仪狭缝函数贡献的结果。为了获得 IRB 光谱宽度和形状，必须通过测量光谱仪狭缝函数并将 ORB 建模为 IRB 和狭缝函数的卷积，从 ORB 中去除光谱仪狭缝函数的影响。尽管该模型已被证明是有用的，但它不是基于测量的物理参数并且是有限的。因此，需要新的方法来模拟拉曼波段和带宽。我之前开发了一种使用光谱仪几何光学对拉曼波段进行建模的新方法，以检查拉曼波段强度对狭缝宽度的依赖性。该模型根据离散狭缝函数的连续体的贡献计算 ORB 的强度。在这里，我扩展了该模型的用途，以检查 ORB 光谱宽度和形状。我证明了该模型在使用洛伦兹拉曼和高斯狭缝函数时产生与卷积模型相同的结果，从而证实了模型的有效性。然而，与卷积模型相比，新模型基于光谱仪几何光学，允许在对拉曼光谱进行建模时考虑各种光学效应。这通过对狭缝宽度对拉曼光谱的影响进行建模来证明。我使用模型提供了详细的，

更新日期：2021-09-14

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