Kisiel Z, Pszczólkowski L, Favero LB, Caminati W
Institute of Physics, Polish Academy of Sciences, Al.Lotników 32/46, Warsaw, 02-668, Poland;
J Mol Spectrosc. 1998 Jun;189(2):283-90. doi: 10.1006/jmsp.1998.7556.
The rotational spectrum of CD2I2 was measured and analyzed by combining results from two different millimeter wave spectrometers. Low-J transitions were measured with a free jet spectrometer at conditions of completely resolved hyperfine structure over the frequency range 59-69 GHz. High-J rotational transitions were measured at room temperature at frequencies 167-338 GHz and for J" up to 190". Spectroscopic constants in the sextic rotational Hamiltonian of CD2I2 have been determined, and the analysis of the observed hyperfine structure yielded all components in the inertial and in the principal nuclear quadrupole coupling tensors for the iodine nuclei. The rotational constants for CD2I2 and those for CH2I2 from Z. Kisiel, L. Pszczólkowski, W. Caminati, and P. G. Favero (1996. J. Chem. Phys. 105, 1778-1785) have been used to evaluate a full r0 structure and have been combined with the results of ab initio calculations to also evaluate the average r* structure: r(CI) = 2.1364 Å, r(CH) = 1.078 Å, <(ICI) = 113.83 degrees, and <(HCH) = 113.3 degrees. The current results complete the first analysis of a rotational spectrum of a molecule containing two iodine nuclei. Copyright 1998 Academic Press.
通过结合两台不同毫米波光谱仪的结果，对CD2I2的转动光谱进行了测量和分析。低J跃迁是在自由射流光谱仪上，在59 - 69 GHz频率范围内完全分辨超精细结构的条件下测量的。高J转动跃迁是在室温下，在167 - 338 GHz频率以及J"高达190"的条件下测量的。已经确定了CD2I2六次转动哈密顿量中的光谱常数，并且对观测到的超精细结构的分析得出了碘核的惯性和主核四极耦合张量中的所有分量。CD2I2的转动常数以及Z. Kisiel、L. Pszczólkowski、W. Caminati和P. G. Favero（1996年，《化学物理杂志》105卷，1778 - 1785页）给出的CH2I2的转动常数已被用于评估完整的r0结构，并与从头算结果相结合以评估平均r*结构：r(CI) = 2.1364 Å，r(CH) = 1.078 Å，<(ICI) = 113.83度，<(HCH) = 113.3度。当前结果完成了对含有两个碘核的分子转动光谱的首次分析。版权所有1998年学术出版社。
