In this paper, we used requantized Classical Molecular Dynamics Simulations (rCMDS), corrected by the room temperature air-broadening coefficients measured in the ν₃ band of N₂O, to predict line-shape parameters including the broadening coefficient, its speed dependence component, the Dicke narrowing and the line-mixing coefficients, associated with various line-shape models for air-broadened N₂O absorption lines. For that, we first computed the auto-correlation functions of the N₂O dipole moment, responsible for the absorption transitions. The Fourier-Laplace transform of these functions directly yields the absorption spectra. Calculations were made for three temperatures 200, 250 and 296 K and 1 atm of N₂O/air mixtures and for a large range of values of the ratio between the Doppler and Lorentzian widths. The obtained spectra were then fitted with the quadratic speed-dependent Voigt profile including the first-order line mixing using a multi-spectrum fitting procedure. Comparisons with values determined from room temperature high-precision measurements in the ν₃ band of N₂O by using the same profile [Loos et al, J. Quant. Spectrosc. Rad. Transf., 151, 2015, 300-309] show that our retrieved line broadening coefficients are overestimated by about 4%. The difference between the measured and predicted line broadening coefficients was used to empirically correct the rCMDS auto-correlation functions and thus the corresponding absorption spectra. These latter were then fitted with the Voigt, the speed-dependent Voigt, and the speed-dependent Nelkin-Ghatak profiles, all of them being associated with the first-order line-mixing approximation, providing the corresponding line-shape parameters for lines up to J′′ ≤ 59. The temperature dependences of various line-shape parameters were also deduced. The results show a very good agreement with available experimental data for all the considered parameters.

在本文中，我们使用重新量化经典分子动力学模拟（rCMDS），通过在ν测量的室温空气加宽系数校正₃ N中的频带₂ O，以预测线形参数，包括加宽系数，其速度依赖分量，Dicke变窄和线混合系数，与空气膨胀的N ₂ O吸收线的各种线形模型相关联。为此，我们首先计算了负责吸收跃迁的N ₂ O偶极矩的自相关函数。这些函数的傅立叶-拉普拉斯变换直接产生吸收光谱。计算了三个温度200、250和296 K以及1个atm的N ₂O /空气混合物以及多普勒和洛伦兹宽度之间的比率值的较大范围。然后，使用多光谱拟合程序将获得的光谱与二次速度相关的Voigt轮廓进行拟合，该轮廓包括一阶线混合。与值进行比较从室温高精度测量确定在ν ₃ N中的带₂通过使用相同的简档[路斯等人，J.定量O操作。光谱。拉德 变身151，2015，300-309]表明，我们检索到的线展宽系数被高估了约4％。测量和预测的线展宽系数之间的差异用于根据经验校正rCMDS自相关函数，从而校正相应的吸收光谱。然后为这些模型装配Voigt，速度相关的Voigt和速度相关的Nelkin-Ghatak轮廓，所有这些轮廓都与一阶线混合逼近相关联，从而为线排列提供了相应的线形参数到J''≤59。还推导了各种线形参数的温度依赖性。结果表明，对于所有考虑的参数，均与可用的实验数据非常吻合。