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IR rotational spectrum of methylamine
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-05-24 , DOI: 10.1016/j.jqsrt.2020.107097
Iwona Gulaczyk , Marek Kręglewski

Recent progress is reported on the assignment and fitting of a rotational spectrum of methylamine in the ground vibrational state and first and second torsional states. The high resolution infrared spectrum has been analyzed in the 40 to 360 cm−1 region with a resolution of 0.00125 cm−1. In the IR spectrum the complete RR and RQ series of rotational transitions were assigned up to high values of K and J, and for all symmetry species. For each set of rotational transitions a joint fit of all symmetry species has been carried out. The assigned transitions were fit to a single state model based on the group theoretical formalism of Hougen and Ohashi. The standard deviation of the fit for the ground state with K ≤ 20 and J ≤ 50 to 78 parameters was 0.00031 cm−1. The standard deviation of the fit for the first excited state with K ≤ 20 and J ≤ 45 to 89 parameters was 0.00066 cm−1, whereas for the second excited torsional state with K ≤ 14 and J ≤ 40 and with 95 parameters a standard deviation of 0.00207 cm−1 was obtained. About 8300 new infrared rotational transitions have been assigned in the ground, first and second torsional states using an original Loomis-Wood program dedicated to methylamine.



中文翻译:

甲胺的红外旋转光谱

据报道,在基态振动态和第一扭转态和第二扭转态下,甲胺旋转谱的分配和拟合取得了最新进展。已经在40至360cm -1的区域中以0.00125cm -1的分辨率分析了高分辨率红外光谱。在红外光谱中,将完整的R R和R Q旋转过渡系列分配给所有对称物种的高K和J值。对于每组旋转过渡,已经进行了所有对称物种的联合拟合。基于Hougen和Ohashi的小组理论形式,分配的过渡适合单状态模型。K的基态拟合标准偏差 ≤20和Ĵ  ≤50〜78参数是0.00031厘米-1。拟合的用于与所述第一激发态的标准偏差ķ  ≤20和Ĵ  ≤45〜89参数是0.00066厘米-1,而对于具有第二激发扭转状态ķ  ≤14和Ĵ  ≤40,并用95个参数的标准偏差获得0.00207cm -1。使用专用于甲胺的原始Loomis-Wood程序,已在地面,第一和第二扭转状态中分配了大约8300个新的红外旋转转换。

更新日期:2020-05-24
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