Microwave spectrum, structure, and internal motion of the open-shell van der Waals complex Ar–ClO2
Microwave spectrum, structure, and internal motion of the open-shell van der Waals complex Ar–ClO2
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开壳层范德华配合物 Ar-ClO2 的微波谱、结构和内部运动
DOI：
10.1063/1.1612921
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
A. Bauder
中科院分区：
文献类型：
--
作者：
M. Schäfer;T. Ha;A. Bauder
用脉冲喷嘴傅里叶变换微波光谱仪测量了5-24 GHz范围内开壳层氩-二氧化氯络合物的转动光谱。该复合物显示a-和c-型光谱，后者是由二氧化氯单元的内部运动移位。结构信息已从Ar-35 ClO 2和Ar-37 ClO 2配合物的旋转常数和精细和超精细结构参数的分析中获得。络合后二氧化氯的电子结构的变化被证明是非常小的。所观察到的内部运动效果进行了分析与模型的内部旋转的二氧化氯亚基围绕其轴。此外，配合物的结构和阻碍内部运动的障碍也已通过从头计算进行了探索。Ar-ClO 2的结构和内部运动的分析结果进行了比较与那些类似的氩络合物的SO2，O3和NO2。
The rotational spectrum of the open-shell complex argon–chlorine dioxide has been measured between 5–24 GHz with a pulsed nozzle Fourier transform microwave spectrometer. This complex displays a- and c-type spectra, the latter of which is shifted by internal motion of the ClO2 unit. Structure information has been gained from the analysis of the rotational constants and of the fine and hyperfine structure parameters of the Ar–35ClO2 and Ar–37ClO2 complexes. Changes of the electronic structure of ClO2 upon complexation are shown to be very small. The observed internal motion effect was analyzed with a model of an internal rotation of the ClO2 subunit around its a axis. In addition, the structure of the complex and the barrier hindering internal motion has also been explored by ab initio calculations. The results of the analysis of the structure and internal motion of Ar–ClO2 were compared with those of the similar argon complexes of SO2, O3, and NO2.