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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Terahertz spectroscopy of ~(25)MgH (X~2Σ ~+) and ~(67)ZnH (X~2Σ~+): Bonding in simple metal hydrides
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Terahertz spectroscopy of ~(25)MgH (X~2Σ ~+) and ~(67)ZnH (X~2Σ~+): Bonding in simple metal hydrides

机译：〜（25）MgH（X〜2Σ〜+）和〜（67）ZnH（X〜2Σ〜+）的太赫兹光谱：简单金属氢化物中的键合

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Pure rotational spectra of ~(25)MgH (X~2Σ ~+) and ~(67)ZnH (X~2Σ~+) were recorded using direct absorption techniques. These free radicals were synthesized by the reaction of metal vapor, generated in a Broida-type oven, with H_2 in a dc discharge. The N = 0 → 1 and N = 1 → 2 transitions were recorded for both species in the frequency range 342-789 GHz. Spin-rotation and metal and proton hyperfine interactions were resolved in the spectra. From these data, rotational, fine structure, and hyperfine constants were determined, including the Fermi contact, dipolar, and electric quadrupole parameters of the ~(25)Mg and ~(67)Zn nuclei. Comparison of the metal and proton hyperfine terms suggests that the unpaired electron resides in a σ molecular orbital that has significant s contributions from both the metal and the hydrogen atoms. The dipolar terms for both metals are relatively large, in contrast to those of the proton, and indicate spσ and possibly sdσ (zinc only) orbital hybridization. The quadrupole constants arise principally from the p/d orbital character of the unpaired electron, although there is a non-negligible polarization contribution. These results suggest significant covalent character in both MgH and ZnH, in contrast to their fluoride analogs.
机译：使用直接吸收技术记录了〜（25）MgH（X〜2Σ〜+）和〜（67）ZnH（X〜2Σ〜+）的纯旋转光谱。这些自由基是通过在Broida型烤箱中产生的金属蒸气与H_2在直流放电中的反应合成的。在342-789 GHz频率范围内，记录了两种物种的N = 0→1和N = 1→2跃迁。自旋旋转以及金属和质子的超精细相互作用在光谱中得以分辨。根据这些数据，确定了〜，（25）Mg和〜（67）Zn核的费米接触，偶极和电四极参数，包括旋转常数，精细结构和超精细常数。金属和质子超精细术语的比较表明，未成对的电子存在于σ分子轨道中，该σ分子轨道对金属和氢原子均具有重要的贡献。与质子相比，两种金属的偶极子项都相对较大，表示spσ和可能的sdσ（仅锌）轨道杂交。尽管存在不可忽略的极化贡献，但四极常数主要来自未配对电子的p / d轨道特性。这些结果表明，与氟化物类似物相比，MgH和ZnH中均具有明显的共价特征。

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