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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Synthesis, high-resolution millimeter-wave spectroscopy, and ab initio calculations of ethylmercury hydride
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Synthesis, high-resolution millimeter-wave spectroscopy, and ab initio calculations of ethylmercury hydride

机译：氢化乙基汞的合成，高分辨率毫米波光谱和从头算

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The millimeter-wave rotational spectrum of an organomercury compound, ethylmercury hydride, has been recorded and assigned for the first time. The spectroscopic study is complemented by quantum chemical calculations taking into account relativistic effects on the mercury atom. The very good agreement between theoretical and experimental molecular parameters validates the chosen ab initio method, in particular its capability to predict accurate quartic centrifugal distortion constants related to this type of compound. Estimations of the nuclear quadrupole coupling constants have less predictive power than those of the structural parameters, but are good enough to satisfy the spectroscopic needs. In addition, the orientation of the axis of the H-Hg-C bonds deduced from the experimental nuclear quadrupole coupling constants compares well with the corresponding ab initio value. From the good agreement between experimental and theoretical results, together with the observation of the six most abundant isotopes of mercury, ethylmercury hydride is unambiguously identified as the product of the chemical reaction described here, and its calculated equilibrium geometry is confirmed.
机译：首次记录并指定了有机汞化合物乙基氢化物的毫米波旋转光谱。考虑到对汞原子的相对论影响，通过光谱化学计算对光谱学研究进行了补充。理论和实验分子参数之间的良好一致性验证了所选的从头算方法，尤其是其预测与此类化合物相关的精确四次离心畸变常数的能力。核四极偶合常数的估计具有比结构参数小的预测功效，但足以满足光谱需求。此外，从实验核四极偶合常数推导的H-Hg-C键的轴方向与相应的从头算值相比较很好。从实验结果和理论结果之间的良好一致性，以及对六个最丰富的汞同位素的观察，可以明确地将氢化乙基汞确定为此处所述的化学反应产物，并确认了其计算的平衡几何形状。

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