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Rotational spectroscopy of imidazole: improved rest frequencies for astrophysical searches ?

机译:咪唑旋转光谱法:改进的天文学搜索静止频率

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Context. Organic ring compounds play a key role in terrestrial biochemistry, and they were also most likely pivotal ingredients in Earth’s prebiotic chemistry. The five-membered ring imidazole, c -C_(3)N_(2)H_(4), is a substructure of fundamental biological molecules such as the purine nucleobases and the amino acid histidine. An unsuccessful search for imidazole in a sample of cold-core clouds and massive star-forming regions was performed almost 40 years ago. At that time, the spectroscopic knowledge of this species was scarce: the existing laboratory study was limited to the centimetre-wave region, and the precision of the rest frequencies in the millimetre regime was not adequate. Aims. The goal of the present work is to perform a comprehensive investigation of the rotational spectrum of imidazole in its ground vibrational state from the microwave region to the 1 mm wavelength regime. Methods. The rotational spectrum of imidazole was recorded in selected frequency regions from 2 to 295 GHz. These intervals were covered using various broadband spectrometers developed at DESY (Hamburg) and at the University of Virginia. High-level ab initio calculations were performed to obtain reliable estimates of the quartic and sextic centrifugal distortion constants. We used the EMoCA imaging spectral line survey to search for imidazole towards the hot molecular core Sgr B2(N2). Results. About 700 rotational transitions spanning a J interval from 0 to 59 and K _( c )interval from 0 to 30 were analysed using the Watson S -reduced Hamiltonian. These new data allowed the determination of a much extended set of spectroscopic parameters for imidazole in its vibrational ground state. The improved spectral data allow us to set an upper limit to the column density of imidazole in Sgr B2(N2). Its non-detection implies that it is at least 3400 times less abundant than ethyl cyanide in this source. Conclusions. With the new set of spectroscopic constants, it has been possible to compute reliable rest frequencies at millimetre wavelengths. We suggest a search for imidazole towards TMC-1, where the aromatic molecule benzonitrile was recently detected.
机译:上下文。有机环化合物在陆地生物化学中起着关键作用,也是地球益生元化学中最重要的成分。五元环咪唑c -C_(3)N_(2)H_(4)是基本生物分子(如嘌呤核碱基和氨基酸组氨酸)的亚结构。大约40年前,在冷核云和大量恒星形成区域的样本中对咪唑的搜索未成功。当时,该物种的光谱学知识还很匮乏:现有的实验室研究仅限于厘米波区域,其余毫米波频率的精度还不够。目的本工作的目的是对从微波区域到1 mm波长范围的咪唑在其基态振动状态下的旋转光谱进行全面研究。方法。在2至295 GHz的选定频率范围内记录了咪唑的旋转光谱。这些间隔由DESY(汉堡)和弗吉尼亚大学开发的各种宽带光谱仪覆盖。进行了高级别的从头计算,以获取四次和六次离心畸变常数的可靠估计。我们使用EMoCA成像光谱线调查来寻找对热分子核心Sgr B2(N2)的咪唑。结果。使用Watson S简化的哈密顿量分析了大约700个旋转跃迁,跨度介于0到59之间的J间隔和0到30之间的K _(c)间隔。这些新数据可以确定处于振动基态的咪唑光谱参数的扩展范围。改进的光谱数据使我们能够为Sgr B2(N2)中的咪唑柱密度设置上限。其未检测到的含义是该源中氰化物的含量至少比氰化乙酯少3400倍。结论。有了新的光谱常数集,就有可能计算毫米波长下可靠的静止频率。我们建议搜索针对TMC-1的咪唑,其中最近发现了芳香族分子苄腈。

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