同位素环丙烯酮PDMATHAAB-H $_2$ C $_3$ O的旋转PDKEEPAAA及其平衡结构的测定
Rotational spectroscopy of isotopic cyclopropenone, $c$-H$_2$C$_3$O, and determination of its equilibrium structure
摘要：
环丙烯酮最早是在人马座B2（N）的冷而不太致密的信封中发现的。后来在几个寒冷的乌云中发现了它，并且可能在这些环境中检测到它的次要同位素物种。此外，在较温暖的环境中很可能会发现主要物种。我们的目标是将现有的c-H2C3O的同位素的线列表从微波到毫米波区域，并创建一个单氘同位素，以促进其在空间中的检测。此外，我们的目标是延长线列表的主要同位素物种的亚毫米区域，并评估分子的平衡结构。我们采用了环丙烯酮样品的天然同位素组成，调查的旋转光谱的主要和18 O-含有同位素以及两个同位素异构体含有一个13 C原子。单氘和双氘同位素物种的光谱记录，获得使用环丙烯酮样品高度富集氘。我们记录了所有同位素在70 - 126 GHz和160 - 245 GHz区域的旋转跃迁，以及主要物种在342 - 505 GHz范围内的旋转跃迁。进行了量子化学计算，以评估初始光谱参数和基态和平衡旋转参数之间的差异，以获得半经验的平衡结构参数。我们确定了六种同位素的新的或改进的光谱参数，并根据不同的结构模型确定了结构参数。光谱参数足够精确，可以在厘米和毫米波长下识别次要同位素物质，而主要物质的光谱参数在1 THz以下被认为是可靠的。我们的结构参数与以前的不同。这些偏差是由于一种同位素的早期光谱中的错误分配。
英文摘要：
Cyclopropenone was first detected in the cold and less dense envelope of Sagittarius B2(N). It was found later in several cold dark clouds and it may be possible to detect its minor isotopic species in these environments. In addition, the main species may well be identified in warmer environments. We aim to extend existing line lists of isotopologs of c-H2C3O from the microwave to the millimeter region and create one for the singly deuterated isotopolog to facilitate their detections in space. Furthermore, we aim to extend the line list of the main isotopic species to the submillimeter region and to evaluate an equilibrium structure of the molecule. We employed a cyclopropenone sample in natural isotopic composition to investigate the rotational spectra of the main and 18O-containing isotopologs as well as the two isotopomers containing one 13C atom. Spectral recordings of the singly and doubly deuterated isotopic species were obtained using a cyclopropenone sample highly enriched in deuterium. We recorded rotational transitions in the 70-126 GHz and 160-245 GHz regions for all isotopologs and also in the 342-505 GHz range for the main species. Quantum-chemical calculations were carried out to evaluate initial spectroscopic parameters and the differences between ground-state and equilibrium rotational parameters in order to derive semi-empirical equilibrium structural parameters. We determined new or improved spectroscopic parameters for six isotopologs and structural parameters according to different structure models. The spectroscopic parameters are accurate enough to identify minor isotopic species at centimeter and millimeter wavelengths while those of the main species are deemed to be reliable up to 1 THz. Our structural parameters differ from earlier ones. The deviations are attributed to misassignments in the earlier spectrum of one isotopic species.
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