This paper presents a comprehensive simulation approach for the temperature-dependent Raman spectra of CO2, a common product in combustion and reactive environments. Previous studies have typically been limited to isotropic scattering or a restricted number of energy levels. In contrast, our simulation incorporates both isotropic and anisotropic scattering, including all ro-vibrational O, P, Q, R, and S transitions, and extends to all energy levels contained in and up to polyad 30, which our results demonstrate is essential for accurate modeling at high temperatures. The four most prevalent isotopologues ▪ , ▪ , ▪ , and ▪ are included, collectively accounting for over 99.99 % of naturally occurring CO2. Polarizability ratios between the v1 and 2v2 modes and the isotropic/anisotropic contributions were determined by fitting them to experimental spectra at 296K. The simulated CO2 spectra demonstrate excellent agreement with experimental data across temperatures up to 2355K, thereby enhancing the reliability of Raman spectroscopy in various applications involving CO2.

中文翻译：

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精确模拟 CO2 的自发拉曼散射，用于高温诊断


本文提出了一种全面的 CO2 温度相关拉曼光谱仿真方法，CO2 是燃烧和反应环境中的常见产物。以前的研究通常仅限于各向同性散射或有限数量的能级。相比之下，我们的仿真结合了各向同性和各向异性散射，包括所有旋转振动的 O、P、Q、R 和 S 跃迁，并扩展到 polyad 30 中包含的所有能级，我们的结果表明，这对于高温下的准确建模至关重要。包括四种最普遍的同位素异构▪体 、 ▪ 、 ▪ 和 ▪ ，总共占天然存在的 CO2 的 99.99% 以上。v1 和 2v2 模式之间的极化率比以及各向同性/各向异性贡献是通过将它们拟合到 296K 的实验光谱来确定的。模拟的 CO2 光谱与高达 2355K 的温度下的实验数据表现出极好的一致性，从而提高了拉曼光谱在涉及 CO2 的各种应用中的可靠性。