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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Identification of Proton-Bound Rare-Gas Dimers (XeHXe)(+), (KrHKr)(+), and (KrHXe)(+) and Their Deuterated Species in Solid Hydrogen
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Infrared Identification of Proton-Bound Rare-Gas Dimers (XeHXe)(+), (KrHKr)(+), and (KrHXe)(+) and Their Deuterated Species in Solid Hydrogen

机译：固体氢中质子结合的稀有气体二聚体（XeHXe）（+），（KrHKr）（+）和（KrHXe）（+）的红外鉴定

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Proton-bound rare-gas dimer (RgHRg)(+), in which Rg represents a rare-gas atom, serves as a prototypical system for proton solvation by inert-gas atoms. Until now, only centrosymmetric species with Rg = Ar, Kr, or Xe have been identified with infrared spectra. We employed electron bombardment during deposition of a mixture of Xe (or Kr) in p-H-2 at 3.2 K to prepare (RgHRg)(+). Lines at 847.0 and 972.1 cm(-1) are assigned as the Rg-H-Rg antisymmetric stretching (nu(3)) mode and its combination with the RgHRg symmetric stretching (nu(1) + nu(3)) mode of (XeHXe)(+) in solid p-H-2, respectively. Lines at 871.1 and 974.0 cm(-1) are assigned as the nu(3) and nu(1) + nu(3) modes of (KrHKr)(+) in solid p-H-2, respectively. Slightly shifted and broadened lines were observed for these species in solid n-H-2. These results agree satisfactorily with reported experimental values of (XeHXe)(+) and (KrHKr)(+) in solid Xe, Kr, and Ar, and with the quantum-chemically predicted anharmonic vibrational wavenumbers of these species in the gaseous phase; the significant spectral shifts in various matrixes are rationalized with the proton affinities of the hosts. When a mixture of Xe and Kr in p-H-2 was used, an additional broad feature at 1284 cm(-1) was observed and assigned as the nu(3) mode of (KrHXe)(+) in solid p-H-2. This line shifted to 1280 cm(-1) in solid n-H-2 and the corresponding line of (KrDXe)(+) was observed at 954 cm(-1) in n-D-2. The observations of these lines are new; the wavenumbers significantly blue shifted from those of the centrosymmetric (RgHRg)(+) agree with the quantum-chemically predicted anharmonic vibrational wavenumbers of 1279 cm(-1) for (KrHXe)(+) and 916 cm(-1) for (KrDXe)(+). Analysis of the computational results shows that electronic correlation effects play a much greater role for the asymmetric than for the symmetric species. An interpretation for this is provided.
机译：质子结合的稀有气体二聚体（RgHRg）（+），其中Rg代表稀有气体原子，是惰性气体原子质子溶剂化的原型系统。到目前为止，只有Rg = Ar，Kr或Xe的中心对称物种已通过红外光谱鉴定。我们在3.2 K的p-H-2中沉积Xe（或Kr）混合物期间采用电子轰击制备（RgHRg）（+）。在847.0和972.1 cm（-1）处的线被指定为Rg-H-Rg反对称拉伸（nu（3））模式及其与RgHRg对称拉伸（nu（1）+ nu（3））模式的组合（固体pH-2中的XeHXe）（+）。将在871.1和974.0 cm（-1）处的线分别指定为固体p-H-2中（KrHKr）（+）的nu（3）和nu（1）+ nu（3）模式。在固态n-H-2中观察到这些物种的线条略微偏移和加宽。这些结果与固体Xe，Kr和Ar中的（XeHXe）（+）和（KrHKr）（+）的实验值以及气相中这些物质的量子化学预测的非谐振动波数令人满意。通过基质的质子亲和力，可以合理化各种基质中的显着光谱偏移。当使用Xe和Kr在p-H-2中的混合物时，在1284 cm（-1）处观察到一个附加的宽广特征，并被指定为固体p-H-2中（KrHXe）（+）的nu（3）模式。在固体n-H-2中，该线移至1280 cm（-1），在n-D-2中，在954 cm（-1）处观察到相应的（KrDXe）（+）线。这些线的观察是新的。从中心对称（RgHRg）（+）的波数明显蓝移，与（KrHXe）（+）的量子化学预测非谐振动波数分别为1279 cm（-1）和（KrDXe）的916 cm（-1） ）（+）。对计算结果的分析表明，与不对称物质相比，不对称物质的电子相关效应起着更大的作用。提供对此的解释。

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