Beegle L W, Wdowiak T J, Harrison J G
Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA.
Spectrochim Acta A Mol Biomol Spectrosc. 2001 Mar 15;57(4):737-44. doi: 10.1016/s1386-1425(00)00440-6.
While many of the characteristics of the cosmic unidentified infrared (UIR) emission bands observed for interstellar and circumstellar sources within the Milky Way and other galaxies, can be best attributed to vibrational modes of the variants of the molecular family known as polycyclic aromatic hydrocarbons (PAH), there are open questions that need to be resolved. Among them is the observed strength of the 6.2 micron (1600 cm(-1)) band relative to other strong bands, and the generally low strength for measurements in the laboratory of the 1600 cm(-1) skeletal vibration band of many specific neutral PAH molecules. Also, experiments involving laser excitation of some gas phase neutral PAH species while producing long lifetime state emission in the 3.3 micron (3000 cm(-1)) spectral region, do not result in significant 6.2 micron (1600 cm(-1)) emission. A potentially important variant of the neutral PAH species, namely hydrogenated-PAH (H(N)-PAH) which exhibit intriguing spectral correlation with interstellar and circumstellar infrared emission and the 2175 A extinction feature, may be a factor affecting the strength of 6.2 micron emission. These species are hybrids of aromatic and cycloalkane structures. Laboratory infrared absorption spectroscopy augmented by density function theory (DFT) computations of selected partially hydrogenated-PAH molecules, demonstrates enhanced 6.2 micron (1600 cm(-1)) region skeletal vibration mode strength for these molecules relative to the normal PAH form. This along with other factors such as ionization or the incorporation of nitrogen or oxygen atoms could be a reason for the strength of the cosmic 6.2 micron (1600 cm(-1)) feature.
虽然在银河系和其他星系中观测到的星际和星周源的宇宙未识别红外(UIR)发射带的许多特征,最好归因于被称为多环芳烃(PAH)的分子家族变体的振动模式,但仍有一些悬而未决的问题需要解决。其中包括观测到的6.2微米(1600厘米⁻¹)波段相对于其他强波段的强度,以及许多特定中性PAH分子在实验室测量中1600厘米⁻¹骨架振动带的强度普遍较低。此外,涉及对一些气相中性PAH物种进行激光激发的实验,虽然在3.3微米(3000厘米⁻¹)光谱区域产生了长寿命态发射,但并未导致显著的6.2微米(1600厘米⁻¹)发射。中性PAH物种的一个潜在重要变体,即氢化PAH(H(N)-PAH),它与星际和星周红外发射以及2175埃消光特征表现出有趣的光谱相关性,可能是影响6.2微米发射强度的一个因素。这些物种是芳香族和环烷烃结构的混合体。通过对选定的部分氢化PAH分子进行密度泛函理论(DFT)计算增强的实验室红外吸收光谱表明,相对于正常PAH形式,这些分子在6.2微米(1600厘米⁻¹)区域的骨架振动模式强度有所增强。这与其他因素,如电离或氮或氧原子的掺入,可能是宇宙6.2微米(1600厘米⁻¹)特征强度的一个原因。