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Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq)
Accounts of Chemical Research ( IF 18.3 ) Pub Date : 2017-06-23 00:00:00 , DOI: 10.1021/acs.accounts.6b00607
Romain Dupuis 1 , Magali Benoit 2 , Mark E. Tuckerman 3, 4, 5 , Merlin Méheut 6
Affiliation  

Equilibrium fractionation of stable isotopes is critically important in fields ranging from chemistry, including medicinal chemistry, electrochemistry, geochemistry, and nuclear chemistry, to environmental science. The dearth of reliable estimates of equilibrium fractionation factors, from experiment or from natural observations, has created a need for accurate computational approaches. Because isotope fractionation is a purely quantum mechanical phenomenon, exact calculation of fractionation factors is nontrivial. Consequently, a severe approximation is often made, in which it is assumed that the system can be decomposed into a set of independent harmonic oscillators. Reliance on this often crude approximation is one of the primary reasons that theoretical prediction of isotope fractionation has lagged behind experiment. A class of problems for which one might expect the harmonic approximation to perform most poorly is the isotopic fractionation between solid and solution phases.

中文翻译:

Li +(aq)证明完全非谐处理溶解的离子物种的平衡同位素分馏特性的重要性

稳定同位素的平衡分馏在从化学(包括药物化学,电化学,地球化学和核化学到环境科学)的各个领域中至关重要。由于缺乏实验或自然观察得出的平衡分馏因子的可靠估计,因此需要精确的计算方法。由于同位素分级分离是纯粹的量子力学现象,因此精确计算分级分离因子并非易事。因此,经常进行严格的近似,其中假定可以将系统分解为一组独立的谐波振荡器。依赖这种经常粗略的近似值是同位素分馏的理论预测落后于实验的主要原因之一。
更新日期:2017-06-23
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