Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods.
Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods.
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稀有气体原子之间的色散相互作用：使用从头计算方法测试伦敦方程。
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
A. M. Halpern
中科院分区：
文献类型：
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作者：
A. M. Halpern
描述了一个计算化学实验，在该实验中，学生可以使用先进的从头计算量子力学方法来测试伦敦方程定量解释稀有气体原子之间吸引(弥散)相互作用的能力。使用现成的电子结构应用程序，学生可以计算四种稀有气体二聚体(He2，Ne2，Ar2和KR2)和六种杂二聚体在足够大的核间距离上的相互作用能，足以忽略排斥相互作用。从实验极化体积和电离能得到的伦敦C6系数与计算的相互作用能一起用来检验伦敦方程。研究了高阶C8项在解释二聚体中色散相互作用中的作用。此外，学生们还计算了大核间距下的部分Ar二聚体相互作用势，并将其与伦敦方程的预测值进行了比较。
A computational chemistry experiment is described in which students can use advanced ab initio quantum mechanical methods to test the ability of the London equation to account quantitatively for the attractive (dispersion) interactions between rare gas atoms. Using readily available electronic structure applications, students can calculate the interaction energies of the four rare gas dimers (He2, Ne2, Ar2, and Kr2) and the six heterodimers at internuclear distances large enough to warrant neglecting repulsive interactions. The London C6 coefficients, obtained from experimental polarizability volumes and ionization energies, are used with the calculated interaction energies to test the London equation. The role of the higher-order C8 term in accounting for dispersion interactions in the dimers is examined. In addition, students calculate a portion of the argon dimer interaction potential at large internuclear separations and compare this potential with that predicted by the London equation.