Abstract Rocky bodies are made of minerals comprised largely of silicon and oxygen. How these minerals are formed from their constituent atoms is not fully known. The rovibrational IR spectral data produced in this work may help to observe small molecules containing silicon and oxygen so that these potential molecular intermediates can be observed. These molecules have strong absorption features between 7.0 μm and 8.0 μm, most notably, and are fully characterized in the IR from the present quantum chemical data. The antisymmetric Si−O stretches of small silicon oxide clusters also fall in this range and have large intensities. Hence, this quantum chemical analysis provides spectral data for such molecules that may be of significance for astrochemical classification and could play a role in the formation or degradation of mineral nanocrystals from or into their constituent atoms. Both explicitly computed anharmonic fundamental vibrational frequencies and those determined from scaled harmonic frequencies agree well with known experimental data, and spectroscopic constants are provided herein such that astronomical rotational spectral characterization may also be possible for the C2v SiO3 and Si2O3 molecules.

中文翻译：

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硅和氧的小团簇的光谱表征：SiO2、SiO3、Si2O3 和 Si2O4

摘要 岩体由主要由硅和氧组成的矿物质组成。这些矿物是如何由它们的组成原子形成的，尚不完全清楚。这项工作中产生的振动红外光谱数据可能有助于观察含有硅和氧的小分子，从而可以观察到这些潜在的分子中间体。这些分子在 7.0 μm 和 8.0 μm 之间具有很强的吸收特性，最显着的是，并且根据目前的量子化学数据在 IR 中得到了充分表征。小的氧化硅簇的反对称 Si-O 延伸也落在这个范围内并且具有大的强度。因此，这种量子化学分析提供了此类分子的光谱数据，这些数据可能对天体化学分类具有重要意义，并且可能在矿物纳米晶体从其组成原子形成或降解的过程中发挥作用。明确计算的非谐基本振动频率和从缩放的谐波频率确定的那些与已知的实验数据非常吻合，并且在此提供了光谱常数，因此对于 C2v SiO3 和 Si2O3 分子，天文旋转光谱表征也可能是可能的。