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How polarizabilities and C-6 coefficients actually vary with atomic volume

机译:极化率和C-6系数实际上如何随原子量变化

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In this work, we investigate how atomic C-6 coefficients and static dipole polarizabilities alpha scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that C-6/C-6(R) approximate to (V/V-R)(pZ) and alpha/alpha(R) approximate to (V/V-R)(p)'(Z) (for volume V = integral dr4 pi/3 r(3)n(r)), where C-6(R), alpha(R), and V-R are the reference values and effective volume of the free atom. The scaling exponents p(Z) and p'(Z) vary substantially as a function of element number Z = N, in contrast to the standard "rule of thumb" that p(Z) = 2 and p'(Z) = 1. Remarkably, we find that the polarizability and C6 exponents p' and p are related by p' approximate to p - 0.615 rather than the expected p' approximate to p/2. Results are largely independent of the form of the confining potential (harmonic, cubic, and quartic potentials are considered) and kernel approximation, justifying this analysis. Published by AIP Publishing.
机译:在这项工作中,我们研究了原子C-6系数和静态偶极子极化率α与有效体积的关系。我们使用覆盖元素周期表1-5行的受限原子显示C-6 / C-6(R)近似于(V / VR)(pZ)和alpha / alpha(R)近似于(V / VR )(p)'(Z)(对于体积V =积分dr4 pi / 3 r(3)n(r)),其中C-6(R),alpha(R)和VR是参考值和有效体积的自由原子。与标准的“经验法则” p(Z)= 2和p'(Z)= 1相比,缩放指数p(Z)和p'(Z)随元素数Z = N的变化而变化很大。值得注意的是,我们发现极化率和C6指数p'和p与p'近似为p-0.615,而不是所期望的p'近似为p / 2相关。结果在很大程度上与约束势的形式(考虑谐波,三次和四次势)和核近似无关,从而证明了这一分析的正确性。由AIP Publishing发布。

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