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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The chiral molecule CHClFI: First determination of its molecular parameters by Fourier transform microwave and millimeter-wave spectroscopies supplemented by ab initio calculations
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The chiral molecule CHClFI: First determination of its molecular parameters by Fourier transform microwave and millimeter-wave spectroscopies supplemented by ab initio calculations

机译：手性分子CHClFI：首先通过傅立叶变换微波和毫米波光谱法从头算计算确定其分子参数

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摘要

The rotational spectrum of chlorofluoroiodomethane (CHClFI) has been investigated. Because its rotational spectrum is extremely crowded, extensive ab initio calculations were first performed in order to predict the molecular parameters. The low J transitions were measured using a pulsed-molecular-beam Fourier transform spectrometer, and the millimeter-wave spectrum was measured to determine accurate centrifugal distortion constants. Because of the high resolution of the experimental techniques, the analysis yielded accurate rotational constants, centrifugal distortion corrections, and the complete quadrupole coupling tensors for the iodine and chlorine nuclei, as well as the contribution of iodine to the spin-rotation interaction. These molecular parameters were determined for the two isotopologs (CHClFI)-Cl-35 and (CHClFI)-Cl-37. They reproduce the observed transitions within the experimental accuracy. Moreover, the ab initio calculations have provided a precise equilibrium molecular structure. Furthermore, the ab initio molecular parameters are found in good agreement with the corresponding experimental values.
机译：已经研究了氯氟碘甲烷（CHClFI）的旋转光谱。由于其旋转光谱非常拥挤，因此首先进行了大量的从头算起，以预测分子参数。使用脉冲分子束傅里叶变换光谱仪测量低J跃迁，并测量毫米波光谱以确定准确的离心畸变常数。由于实验技术的高分辨率，该分析产生了精确的旋转常数，离心畸变校正以及用于碘和氯核的完整四极耦合张量，以及碘对自旋-旋转相互作用的贡献。确定了两个同位素（CHClFI）-Cl-35和（CHClFI）-Cl-37的分子参数。他们在实验精度范围内再现了观察到的跃迁。而且，从头算起提供了精确的平衡分子结构。此外，发现从头算分子参数与相应的实验值高度吻合。

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