The recent report that HSO₂ is likely kinetically favored over the HOSO thermodynamic product in hydrogen addition to sulfur dioxide in simulated Venusian atmospheric conditions has led to the need for reference rotational, vibrational, and rovibrational spectral data for this molecule. While matrix-isolation spectroscopy has been able to produce vibrational frequencies for some of the vibrational modes, the full infrared to microwave spectrum of 1 ²A′ HSO₂ is yet to be generated. High-level quantum chemical computations show in this work that the >2.5 D dipole moment of this radical makes it a notable target for possible radioastronomical observation. Additionally, the high intensity antisymmetric S–O stretch is computed here to be 1298.3 cm⁻¹, a 13.9 cm⁻¹ blueshift up from H₂ matrix analysis. In any case, the full set of rotational and spectroscopic constants and anharmonic fundamental vibrational frequencies is provided in this work in order to help characterize HSO₂ and probe its kinetic favorability.

中文翻译：

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潜在HSO2自由基大分子的非谐基本振动频率和光谱常数

最近的报告称，在模拟金星大气条件下，HSO ₂可能在动力学上优于 HOSO 热力学产物中的氢气和二氧化硫，这导致需要该分子的参考旋转、振动和振动光谱数据。虽然基质隔离光谱已经能够为一些振动模式产生振动频率，但 1 ² A ' HSO ₂的完整红外到微波光谱尚未产生。在这项工作中，高级量子化学计算表明，该自由基的 >2.5 D 偶极矩使其成为可能进行射电天文观测的重要目标。此外，这里计算的高强度反对称 S-O 拉伸为 1298.3 cm^-1，从H ₂矩阵分析上移13.9 cm ^-1蓝移。在任何情况下，在这项工作中都提供了全套旋转和光谱常数以及非谐基本振动频率，以帮助表征 HSO ₂并探测其动力学有利性。