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Isotope Effects on Nuclear Magnetic Shielding in Molecular Hydrogen
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.jpca.7b11342 Piotr Garbacz 1 , Grzegorz Łach 2
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.jpca.7b11342 Piotr Garbacz 1 , Grzegorz Łach 2
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The secondary isotope shifts of six molecular hydrogen isotopologues (H2, D2, T2, HD, HT, and DT) were measured using gas-phase nuclear magnetic resonance spectroscopy. It was found that these isotope shifts are in satisfying agreement with performed ab initio quantum chemistry computations. However, there is a small systematic discrepancy between results of experiments and computations, i.e., the magnitudes of computed shifts are approximately 10% larger than those obtained from the experiments. This indicates that computations performed using the Born–Oppenheimer approximation are not sufficient for reproducing quantitatively the experimentally determined secondary isotope shifts of molecular hydrogen.
中文翻译：
分子氢中同位素对核磁屏蔽的影响
使用气相核磁共振光谱法测量了六个分子氢同位素（H 2，D 2，T 2，HD，HT和DT）的二次同位素位移。已经发现，这些同位素位移与进行的从头算起的量子化学计算是令人满意的。但是，实验结果和计算结果之间的系统差异很小，即，计算出的位移的幅度比从实验中获得的幅度大大约10％。这表明使用Born–Oppenheimer近似进行的计算不足以定量地再现实验确定的分子氢的二次同位素位移。
更新日期：2018-01-08
中文翻译：
分子氢中同位素对核磁屏蔽的影响
使用气相核磁共振光谱法测量了六个分子氢同位素（H 2，D 2，T 2，HD，HT和DT）的二次同位素位移。已经发现，这些同位素位移与进行的从头算起的量子化学计算是令人满意的。但是，实验结果和计算结果之间的系统差异很小，即，计算出的位移的幅度比从实验中获得的幅度大大约10％。这表明使用Born–Oppenheimer近似进行的计算不足以定量地再现实验确定的分子氢的二次同位素位移。
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