论文标题
单一$^{13} $ C取代的同位素的旋转光谱和半经验平衡结构的确定
Rotational spectroscopy of singly $^{13}$C substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure
论文作者
论文摘要
在426 GHz至785 GHz区域中，记录了包含一个$^{13} $ C原子的三个同位素的同位素的亚毫升光谱。在110 GHz附近进行了其他测量。将这些与较早的数据相结合，从而大大改善了光谱参数，可可靠的外推到约1.5 THz。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，以评估半经验平衡结构参数。此外，我们估计了Propyne同位素的主要光谱参数，其中两个$^{13} $ C原子尚未在实验室中进行研究，但是与大量$^{13} $ C相比，这些天文来源可以在天文源中检测到，与主导$^{13} $相比。
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.
