丙炔单$^{13}$ C取代异构体的转动spectroscopy和半经验平衡结构的测定
Rotational spectroscopy of singly $^{13}$C substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure
摘要：
在426 ~ 785 GHz范围内记录了含一个$^{13}$ C原子的丙炔的三种同位素异构体在天然同位素组成中的亚毫米波光谱。在110 GHz附近进行了额外的测量。将这些与早期的数据相结合，大大改善了光谱参数，允许可靠的外推到约1.5太赫兹。为了评估这些和许多其他同位素物种的平衡和基态旋转参数之间的差异，进行了耦合簇量子化学计算，以评估半经验平衡结构参数。此外，我们还估算了带有两个$^{13}$ C原子的丙炔同位素异构体的主要光谱参数，这些参数尚未在实验室中进行过研究，但与占主导地位的$^{12}$ C相比，在含有大量$^{13}$ C的天文源中可能是可检测的。
英文摘要：
Submillimeter spectra of three isotopomers of propyne containing one $^{13}$C atom were recorded in natural isotopic composition in the region of 426 GHz to 785 GHz. Additional measurements were carried out near 110 GHz. Combining these with earlier data resulted in greatly improved spectroscopic parameters which permit reliable extrapolations up to about 1.5 THz. Coupled cluster quantum-chemical calculations were carried out in order to assess the differences between equilibrium and ground state rotational parameters of these and many other isotopic species to evaluate semi-empirical equilibrium structural parameters. In addition, we estimated the main spectroscopic parameters of the isotopomers of propyne with two $^{13}$C atoms, which have not yet been studied in the laboratory, but which may be detectable in astronomical sources with a large amount of $^{13}$C compared to the dominant $^{12}$C.
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