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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Noble-Gas Hydride in a Nitrogen Medium: Structure, Spectroscopy, and Intermolecular Vibrations of HXeBr@(N-2)(22)
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A Noble-Gas Hydride in a Nitrogen Medium: Structure, Spectroscopy, and Intermolecular Vibrations of HXeBr@(N-2)(22)

机译：氮介质中的惰性气体氢化物：HXeBr @（N-2）（22）的结构，光谱和分子间振动

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摘要

Noble-gas hydrides have been extensively studied in noble gas matrices. However, little is known on their stability and properties in molecular hosts. Here, HXeBr in the N-2 environment is modeled at the B3LYP-D level of theory in a complete single shell of 22 N-2 molecules. The system is compared to similar models of HXeBr in CO2 and Xe clusters. The optimized structure of (HXeBr)@(N-2)(22) is of low symmetry and is highly anisotropic. None of the N-2 molecules are freely rotating, and the host molecules are not symmetrically positioned with respect to the HXeBr axis. The axes of the N-2 molecules are nonuniformly distributed. The computed anharmonic H-Xe stretching frequency of HXeBr in the N-2 cluster is in good accord with the experimental value. The soft mode frequencies of the cluster including both intermolecular vibrations and librations, have a broad distribution that ranges from 8.7 to 107 cm(-1). It is expected that these findings and specifically, the single-shell model, may shed light also on the local structure and vibrations of other impurities in a molecular media.
机译：稀有气体氢化物已在稀有气体基质中进行了广泛的研究。但是，关于它们在分子主体中的稳定性和性质知之甚少。在这里，在N-3环境中的HXeBr在22个N-2分子的完整单个壳中以B3LYP-D理论水平建模。将该系统与CO2和Xe簇中HXeBr的类似模型进行了比较。 （HXeBr）@（N-2）（22）的优化结构具有低对称性和高度各向异性。 N-2个分子都没有自由旋转，并且主体分子相对于HXeBr轴不对称地定位。 N-2分子的轴不均匀分布。计算得出的N-2簇中HXeBr的非谐波H-Xe拉伸频率与实验值吻合较好。群集的软模式频率包括分子间的振动和释放，具有从8.7到107 cm（-1）的较宽分布。预期这些发现，特别是单壳模型，可能还会阐明分子介质中其他杂质的局部结构和振动。

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