论文标题
星际N-和CN-PAH的旋转光谱：pyrene和Coronene
Rotational spectra of interstellar N- and CN-PAHs: pyrene and coronene
论文作者
论文摘要
The detection of benzonitrile (C6H5CN), 1- and 2-cyano-naphthalene (C10H7CN) in the cold, dark molecular cloud TMC-1 at centimetre (cm) wavelengths has opened up prospects for the detection of other N- and CN-containing polycyclic aromatic hydrocarbons (PAHs).在这一光中，这里首次在这里首次报道了N-吡啶（C15H9N），CN-PYRENE（C15H9CN），N-碳（C23H11N）和CN-孔烯（C23H11CN）的纯旋转光谱。在密度功能理论（DFT）计算中，B3LYP/6-311+G（d，p）理论水平是计算光谱参数并模拟旋转光谱的最佳性能。 CN-PAH的大型永久偶极矩使它们成为星际介质中最合适的PAH物种。此外，Pyrene的较小分区功能使CN-Pyrene成为在冷的深色分子云（例如TMC-1）中发现的主要候选者。目前的工作为含N和CN的PAH的理论旋转光谱设定了基准，并可以作为实验室实验和观察搜索的指南。
The detection of benzonitrile (C6H5CN), 1- and 2-cyano-naphthalene (C10H7CN) in the cold, dark molecular cloud TMC-1 at centimetre (cm) wavelengths has opened up prospects for the detection of other N- and CN-containing polycyclic aromatic hydrocarbons (PAHs). In this light, the pure rotational spectra of N-pyrene (C15H9N), CN-pyrene (C15H9CN), N-coronene (C23H11N) and CN-coronene (C23H11CN) are reported here for the first time. The B3LYP/6-311+G(d,p) level of theory, in the Density Functional Theory (DFT) calculations, achieves the best performance for calculating the spectroscopic parameters and simulating the rotational spectra. The large permanent dipole moment of CN-PAHs makes them the most suitable PAH species for detection in the interstellar medium. Additionally, pyrene's smaller partition function makes CN-pyrene a prime candidate to be discovered in cold, dark molecular clouds such as the TMC-1. The present work sets a benchmark for theoretical rotational spectra of N- and CN-containing PAHs and may act as a guide for laboratory experiments and observational searches.
