13CH_3OH甲醇基态、第一和第二激发扭振态的毫米波和太赫兹谱及扭振-转动跃迁的整体拟合
Millimeter Wave and Terahertz Spectra and Global Fit of Torsion-Rotation Transitions in the Ground, First and Second Excited Torsional States of 13CH3OH Methanol
摘要：
甲醇在整个宇宙的广泛天体物理来源中被观测到，CH 3OH及其主要同位素的毫米和太赫兹光谱的综合数据库是天文学界的重要工具。以前对13 CH 3OH的微波和毫米波光谱以及傅里叶变换远红外光谱的联合分析仅限于前两个扭转状态，v_t = 0和1，J值高达20。频率和量子数覆盖范围的限制最近已经通过在科隆实验室的几个不同的光谱仪上在频率窗口34-70 GHz、75-120 GHz、240-340 GHz、360-450 GHz和1.12-1.50 THz中的新的毫米波和THz测量而扩展。有了新的数据，全球治疗现已扩大到包括前三个扭转状态的J值高达30。目前的13 CH 3OH数据集包含约2,300条微波、毫米波、亚毫米波和太赫兹谱线以及约17,100条傅里叶变换远红外谱线，代表了量子数范围J </= 30、K </= 13和v_t </= 2的最新可用信息。对于大多数频率测量（即MW、MMW、Sub-MMW、THz）线路，转换已成功拟合到指定测量不确定度+/-50 kHz内，对于FIR线路，转换已成功拟合到指定测量不确定度+/-6 MHz内。使用103个可调参数实现收敛全局拟合，以达到1.37的总体加权标准差。我们的新的C-13甲醇数据库与现有的数据库（Li-Hong Xu，F. J. Lovas，J. Phys. Chem. Ref. Data 26（1997）17-156）相比有了很大的改进，并且可以在Cologne分子光谱数据库，CDMS（http：//www.astro.unikoeln.de/cdms/）中获得。（略）
英文摘要：
Methanol is observed in a wide range of astrophysical sources throughout the universe, and comprehensive databases of the millimeter and THz spectra of CH3OH and its principal isotopologues represent important tools for the astronomical community. A previous combined analysis of microwave and millimeter wave spectra of 13CH3OH together with Fourier transform far-infrared spectra was limited to the first two torsional states, v_t = 0 and 1, for J values up to 20. The limits on frequency and quantum number coverage have recently been extended by new millimeter and THz measurements on several different spectrometers in the Cologne laboratory in the frequency windows 34-70 GHz, 75-120 GHz, 240-340 GHz, 360-450 GHz and 1.12-1.50 THz. With the new data, the global treatment has now been expanded to include the first three torsional states for J values up to 30. The current 13CH3OH data set contains about 2,300 microwave, millimeter-wave, sub-millimeter and THz lines and about 17,100 Fourier-transform far-infrared lines, representing the most recent available information in the quantum number ranges J </= 30, K </= 13 and v_t </= 2. The transitions have been successfully fitted to within the assigned measurement uncertainties of +/-50 kHz for most of the frequency-measured (i.e. MW, MMW, Sub-MMW, THz) lines and +/-6 MHz for the FIR lines. A convergent global fit was achieved using 103 adjustable parameters to reach an overall weighted standard deviation of 1.37. Our new C-13 methanol database is improved substantially compared to the existing one (Li-Hong Xu, F.J. Lovas, J. Phys. Chem. Ref. Data 26 (1997) 17-156), and will be available in the Cologne Database for Molecular Spectroscopy, CDMS (http://www.astro.unikoeln.de/cdms/). (Abbreviated)
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