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首页> 外文期刊>The Journal of Chemical Physics >FIRST ASSIGNMENT OF THE ROTATIONAL SPECTRUM OF A MOLECULE CONTAINING TWO IODINE NUCLEI - SPECTROSCOPIC CONSTANTS AND STRUCTURE OF CH2I2
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FIRST ASSIGNMENT OF THE ROTATIONAL SPECTRUM OF A MOLECULE CONTAINING TWO IODINE NUCLEI - SPECTROSCOPIC CONSTANTS AND STRUCTURE OF CH2I2

机译：包含两个碘核素的分子的旋转谱的第一分配-光谱常数和CH2I2的结构。

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摘要

The rotational spectrum of methylene iodide was assigned by combining information from broadband mm wave spectra of low-J transitions recorded with a supersonic-jet spectrometer and of high-J transitions measured for a room temperature sample. In the first step, the analysis of central frequencies of hyperfine multiplets for rotational transitions with J'' up to 189 resulted in constants of the rotational Hamiltonian H-R, in which the fitted quartic centrifugal distortion constants were consistent with predictions made from ab initio calculations. The knowledge of H-R allowed accurate prediction and assignment of the hyperfine structure due to the two iodine nuclei, which was made on the basis of well isolated splitting patterns observed in the jet and the effects of nuclear spin statistics visible therein. The final rotational constants are A=22 034.437(2), B=620.584(2), C=605.798(2) MHz and the hyperfine coupling constants are chi(aa)=-1180.9(1), chi(bb)-chi(cc) = -892.42(5), chi(ab)=1358.9(5) MHz, and chi(zz)=-2030.1(5), chi(xx)=993.4(10), chi(yy)=1036.7(1) MHz. The angle theta(za) between the inertial a axis and the principal quadrupole axis z Is 32.00(1)degrees and is consistent with angle(CI . a)=33.0(2)degrees from the fitted structure. The structural parameters of the halogen in CH2I2 are r(CI)=2.134(2)Angstrom and angle(ICI)=114.0(3)degrees and compare well with extrapolation from the remaining methylene halides. (C) 1996 American Institute of Physics. [References: 26]
机译：碘化甲烷的旋转光谱是通过组合来自宽带毫米波光谱的信息来分配的，该宽带毫米波光谱包括用超音速喷射光谱仪记录的低J跃迁和为室温样品测量的高J跃迁。第一步，分析超细多重峰的中心频率，分析J''至189的旋转跃迁，得出旋转哈密顿量H-R的常数，其中拟合的四次离心畸变常数与从头算计算得出的预测一致。 H-R的知识可以准确预测和归因于两个碘核的超精细结构，这是基于在喷流中观察到的分离良好的分裂模式以及其中可见的核自旋统计数据的影响而做出的。最终旋转常数为A = 22 034.437（2），B = 620.584（2），C = 605.798（2）MHz，超精细耦合常数为chi（aa）=-1180.9（1），chi（bb）-chi （cc）= -892.42（5）， chi（ab） = 1358.9（5）MHz，并且chi（zz）=-2030.1（5），chi（xx）= 993.4（10），chi（yy）= 1036.7（1）MHz。惯性a轴和主四极轴z之间的角度theta（za）为32.00（1）度，并且与装配结构的角度（CI。a）= 33.0（2）度一致。 CH2I2中卤素的结构参数为r（CI）= 2.134（2）埃和角度（ICI）= 114.0（3）度，并与从其余卤代亚甲基甲烷中推断得到的结果进行了比较。 （C）1996年美国物理研究所。 [参考：26]

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