Line-shape parameters for self-broadened CO2 transitions are predicted for temperatures ranging from 296 K to 1250 K, using requantized molecular dynamics simulations (rCMDS). The line broadening coefficient, the speed dependence component and the first-order line-mixing coefficient for lines with rotational quantum number from 2 to 100, have been determined from fits of the rCMDS spectra with the Voigt and speed dependent Voigt profiles. These parameters and their temperature dependence were compared with recent high-quality measurements at both room and high temperatures, showing good agreements for all considered parameters. In particular, this study highlights that the temperature dependence of the speed dependent Voigt line broadening coefficient in the HITRAN database needs to be corrected. Additionally, we demonstrate that the temperature dependence for the speed-dependence of the line broadening differs from that of the line broadening, contrary to the assumption widely used in the literature. These findings confirm the quality of theoretical predictions using rCMDS. The data provided can be used to complete and improve spectroscopic databases for various applications.

中文翻译：

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通过重新量子化的经典分子动力学模拟，296 K- 1250 K 范围内自展宽 CO2 线的线形参数及其温度依赖性


使用重新量子化的分子动力学模拟 （rCMDS） 预测了 296 K 至 1250 K 温度范围的自展宽 CO2 转变的线形参数。对于旋转量子数从 2 到 100 的谱线，谱线展宽系数、速度依赖分量和一阶谱线混合系数，已经通过具有 Voigt 和速度相关 Voigt 剖面的 rCMDS 谱的拟合确定。将这些参数及其温度依赖性与最近在室温和高温下的高质量测量结果进行了比较，结果表明所有考虑的参数都具有良好的一致性。特别是，本研究强调 HITRAN 数据库中速度依赖性 Voigt 线展宽系数的温度依赖性需要纠正。此外，我们证明了线展宽的速度依赖性的温度依赖性与线展宽的温度依赖性不同，这与文献中广泛使用的假设相反。这些发现证实了使用 rCMDS 的理论预测的质量。所提供的数据可用于完善和改进各种应用的光谱数据库。