Quantum chemical rovibrational characterization of astrochemically relevant complex organic molecules

星际介质中新分子的发现是一个活跃的研究领域。然而，只有那些分子可以被检测到，其光谱指纹是事先已知的。因此，需要精确的（转）振红外光谱，这可作为天体化学研究的参考。这些可以从实验室实验或高级量子化学计算中获得。在PI小组内，已经开发了一个新的第一性原理程序，该程序允许精确计算多达约12个原子的系统的旋转和振转红外光谱。这就是复杂有机分子（COM）的机制。一系列在ISM中尚未检测到的含硫分子，但其含氧类似物是众所周知的，被建议作为可能的候选者的列表，对其进行精确的红外光谱模拟。这些都是为了引导侦查的到来。基本的量子化学计算相当苛刻，但在博士项目的时间范围内是可行的。

The discovery of new molecules in the interstellar medium (ISM) is a field of active research. However, only those molecules can be detected, whose spectroscopic fingerprint is known beforehand. Therefore accurate (ro)vibrational infrared spectra are needed, which may serve as reference in astrochemical studies. These can be obtained from lab experiments or high-level quantum chemical calculations. Within the group of the PI a new first principles program has been developed, which allows for an accurate calculation of rotational and rovibrational infrared spectra for systems of up to about twelve atoms. This is the regime of complex organic molecules (COM). A series of sulfur containing molecules, which have not yet been detected in the ISM, but whose oxygen containing analogs are well-known, is suggested as a list of possible candidates, for which accurate simulations of the infrared spectra shall be performed. These are supposed to guide detections to come. The underlying quantum chemical calculations are fairly demanding, but feasible within the time frame of a PhD project.