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Relativistic contributions to single and double core electron ionization energies of noble gases

机译:稀有气体对单核和双核电子电离能的相对论贡献

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摘要

We have performed relativistic calculations of single and double core 1s hole states of the noble gas atoms in order to explore the relativistic corrections and their additivity to the ionization potentials. Our study unravels the interplay of progression of relaxation, dominating in the single and double ionization potentials of the light elements, versus relativistic one-electron effects and quantum electrodynamic effects, which dominate toward the heavy end. The degree of direct relative additivity of the relativistic corrections for the single electron ionization potentials to the double electron ionization potentials is found to gradually improve toward the heavy elements. The Dirac-Coulomb Hamiltonian is found to predict a scaling ratio of similar to 4 for the relaxation induced relativistic energies between double and single ionization. Z-scaling of the computed quantities were obtained by fitting to power law. The effects of nuclear size and form were also investigated and found to be small. The results indicate that accurate predictions of double core hole ionization potentials can now be made for elements across the full periodic table.
机译:我们已经进行了稀有气体原子的单核和双核1s空穴状态的相对论计算,以探索相对论校正及其对电离势的加和性。我们的研究揭示了弛豫过程的相互作用,轻元素的单电离和双电离势占主导,而相对论的单电子效应和量子电动力学效应则占主导地位。发现单电子电离电势相对于双电子电离电势的相对论校正的直接相对加和度朝着重元素逐渐提高。发现狄拉克-库仑哈密顿量对于双电离和单电离之间由弛豫引起的相对论能量预测的缩放比例接近于4。通过拟合幂定律获得计算量的Z标度。还研究了核大小和形式的影响,发现影响很小。结果表明,现在可以对整个元素周期表中的元素进行双核孔电离电势的准确预测。

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