Four spectra of formaldehyde in natural isotopic abundance in the 3700–5200 cm-1 region were recorded at low temperature 160–166 K at Synchrotron SOLEIL for various pressures. Line positions and intensities were retrieved by non-linear least-squares curve-fitting procedures in the range 3700–4450 cm-1 and analyzed using ab initio based effective Hamiltonian and line intensities computed using new ab initio dipole moment surface. A new measured line list contains positions and intensities for 6177 features. Refined parameters of effective Hamiltonian were fitted to all assigned line positions with the RMS deviations of 0.001 cm-1. Updated line lists include intensity values based on ab initio variational calculations which were subsequently empirically optimized. Comparison of our theoretical simulation with previously available data as well as with high-resolution and low-resolution experimental spectra are reported.

中文翻译：

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3700–4450 cm-1 范围内的高分辨率 H212CO 光谱的新量子分配和分析


在 Synchrotron SOLEIL 的 160-166 K 低温下，在各种压力下记录了 3700-5200 cm-1 区域天然同位素丰度的四种甲醛光谱。通过 3700–4450 cm-1 范围内的非线性最小二乘曲线拟合程序检索线位置和强度，并使用基于 ab initio 的有效哈密顿量和线强度进行分析，使用新的 ab initio 偶极矩表面计算。新的测量线列表包含 6177 个特征的位置和强度。将有效哈密顿量的精炼参数拟合到所有分配的线位置，RMS 偏差为 0.001 cm-1。更新后的谱系列表包括基于从头计算的强度值，这些值随后进行了实证优化。报告了我们的理论模拟与以前可用的数据以及高分辨率和低分辨率实验光谱的比较。