Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2021-03-31 , DOI: 10.1016/j.jms.2021.111445 Pascal Stahl , Benjamin E. Arenas , Oliver Zingsheim , Melanie Schnell , Laurent Margulès , Roman A. Motiyenko , Guido W. Fuchs , Thomas F. Giesen
The first excited torsional state of the chiral molecule propylene oxide, , is investigated from millimeter up to sub-millimeter wavelengths (75–950 GHz). The first excited vibrational mode of propylene oxide, , is analysed using the programs ERHAM and XIAM. Rotational constants and tunneling parameters are provided, and a description of the A-E splittings due to internal rotation is given. Furthermore, the potential barrier height to internal rotation, , is determined to be . Our results are compared with quantum chemical calculations and literature values. We present a line list of the dense spectrum of the first excited torsional state of propylene oxide in the (sub-) millimeter range. Our results will be useful for further studies of chiral molecules in vibrationally excited states and will enable astronomers to search for rotational transitions originating from of propylene oxide in interstellar space.
中文翻译:
破译环氧丙烷第一激发扭转态的旋转光谱
手性分子环氧丙烷的第一个激发扭转态 从毫米到亚毫米波长(75–950 GHz)进行了研究。环氧丙烷的第一个激发振动模式使用程序ERHAM和XIAM进行分析。提供了旋转常数和隧穿参数,并给出了由于内部旋转而导致的AE分裂的描述。此外,内部旋转的势垒高度,确定为 。我们的结果与量子化学计算和文献值进行了比较。我们提出了(亚)毫米范围内的环氧丙烷的第一激发扭转态的致密光谱的线列表。我们的结果将有助于进一步研究处于振动激发态的手性分子,并使天文学家能够搜索源自于手性分子的旋转跃迁 星际空间中的环氧丙烷。