Abstract The water vapour line broadening (γ) and shifting (δ) coefficients for 497 lines of 16 vibrational bands ν1, ν3, 2ν2, ν1 + ν2, ν2 + ν3, 3ν2, 2ν2 + ν3, ν1 + 2ν2, ν1 + ν3, 2ν1, 2ν3, 6ν2, 2ν1 + ν2,ν2 + 2ν3, ν1 + 3ν2, and 3ν2 + ν3 induced by krypton pressure were measured with Bruker IFS 125 HR Fourier transform spectrometer. The measurements were performed at room temperature, at the spectral resolution of 0.01 cm−1 and in a wide pressure range of Kr (0.303–0.980 atm). The calculations of the broadening and shift coefficients γ and δ were performed in the framework of the semi-classical method. The intermolecular potential was taken as the sum of the anisotropic atom–atom potential and the vibrationally and rotationally dependent isotropic Lennard-Jones potential. The measured coefficients γ and δ were combined with literature data for the ν2 and rotational bands, and optimal sets of potential parameters that gave the best agreements with the measured broadening coefficients for each vibrational band separately were found. Experimental data for ten vibrational bands of H2O perturbed by Kr were used to determine the analytical dependence of some of the potential parameters on the vibrational quantum numbers. Combined experimental data for the coefficients γ of 19 vibrational bands of H2O perturbed by Kr were fitted to the empirical function. The computed coefficients γ and δ derived from the semi-classical method and the fitted parameters were compared statistically to the measurements. The vibrational dependence of the potential as well as of the coefficients γ and δ is discussed.

中文翻译：

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宽光谱区水汽跃迁的 Kr 展宽和位移参数的测量和计算

摘要 16个振动带ν1, ν3, 2ν2, ν1 + ν2, ν2 + ν3, 3ν2, 2ν2 + ν3, ν1 + 2ν2, ν1 + ν3, 497条谱线的水汽谱线展宽（γ）和位移（δ）系数， 2ν1, 2ν3, 6ν2, 2ν1 + ν2,ν2 + 2ν3, ν1 + 3ν2, 和 3ν2 + ν3 由氪压力引起，用布鲁克 IFS 125 HR 傅立叶变换光谱仪测量。测量在室温下进行，光谱分辨率为 0.01 cm-1，Kr 的压力范围很广（0.303-0.980 atm）。加宽和位移系数γ和δ的计算是在半经典方法的框架内进行的。分子间势被视为各向异性原子 - 原子势与振动和旋转相关的各向同性 Lennard-Jones 势之和。测量的系数 γ 和 δ 与 ν2 和旋转带的文献数据相结合，并分别找到了与测量的每个振动带的展宽系数最一致的最佳潜在参数集。由 Kr 扰动的十个 H2O 振动带的实验数据用于确定一些潜在参数对振动量子数的分析依赖性。将 Kr 扰动的 19 个 H2O 振动带的系数 γ 的组合实验数据拟合到经验函数中。从半经典方法和拟合参数中得出的计算系数 γ 和 δ 与测量值进行了统计比较。讨论了电位以及系数 γ 和 δ 的振动依赖性。并找到了与测量的每个振动带的展宽系数最一致的最佳潜在参数集。由 Kr 扰动的十个 H2O 振动带的实验数据用于确定一些潜在参数对振动量子数的分析依赖性。将 Kr 扰动的 19 个 H2O 振动带的系数 γ 的组合实验数据拟合到经验函数中。从半经典方法和拟合参数中得出的计算系数 γ 和 δ 与测量值进行了统计比较。讨论了电位以及系数 γ 和 δ 的振动依赖性。并找到了与测量的每个振动带的展宽系数最一致的最佳潜在参数集。由 Kr 扰动的十个 H2O 振动带的实验数据用于确定一些潜在参数对振动量子数的分析依赖性。将 Kr 扰动的 19 个 H2O 振动带的系数 γ 的组合实验数据拟合到经验函数中。从半经典方法和拟合参数中得出的计算系数 γ 和 δ 与测量值进行了统计比较。讨论了电位以及系数 γ 和 δ 的振动依赖性。