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首页> 外文期刊>The Journal of Chemical Physics >Communication: Tunnelling splitting in the phosphine molecule
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Communication: Tunnelling splitting in the phosphine molecule

机译:交流:磷化氢分子中的隧道分裂

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Splitting due to tunnelling via the potential energy barrier has played a significant role in the study of molecular spectra since the early days of spectroscopy. The observation of the ammonia doublet led to attempts to find a phosphine analogous, but these have so far failed due to its considerably higher barrier. Full dimensional, variational nuclear motion calculations are used to predict splittings as a function of excitation energy. Simulated spectra suggest that such splittings should be observable in the near infrared via overtones of the nu(2) bending mode starting with 4 nu(2). Published by AIP Publishing.
机译:自从光谱学的早期以来,由于通过势能垒的隧穿而引起的分裂就在分子光谱研究中发挥了重要作用。观察到氨合双峰导致试图找到类似的膦,但是由于其高得多的势垒,到目前为止这些尝试都以失败告终。全尺寸,可变核运动计算可用来预测分裂是激发能的函数。模拟光谱表明,这种分裂应该在近红外中通过从4 nu(2)开始的nu(2)弯曲模式的泛音观察到。由AIP Publishing发布。

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