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Quantum-Mechanical Relation Between Atomic Dipole Polarizability and the Van Der Waals Radius (Supplemental Material)

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Quantum-Mechanical Relation Between Atomic Dipole Polarizability and the Van Der Waals Radius (Supplemental Material) Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius Dmitry V. Fedorov,1, ∗ Mainak Sadhukhan,1 Martin St¨ohr,1 and Alexandre Tkatchenko1 1Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg The atomic dipole polarizability, α, and the van der Waals (vdW) radius, RvdW, are two key quantities to describe vdW interactions between atoms in molecules and materials. Until now, they have been determined independently and separately from each other. Here, we derive the quantum- 1/7 mechanical relation RvdW = const. × α which is markedly different from the common assumption 1/3 RvdW ∝ α based on a classical picture of hard-sphere atoms. As shown for 72 chemical elements between hydrogen and uranium, the obtained formula can be used as a unified definition of the vdW radius solely in terms of the atomic polarizability. For vdW-bonded heteronuclear dimers consisting of atoms A and B, the combination rule α = (αA + αB )/2 provides a remarkably accurate way to calculate their equilibrium interatomic distance. The revealed scaling law allows to reduce the empiricism and improve the accuracy of interatomic vdW potentials, at the same time suggesting the existence of a non-trivial relation between length and volume in quantum systems. The idea to use a specific radius, describing a distance by Bondi [8] has been extensively used. However, it is an atom maintains from other atoms in non-covalent in- based on a restricted amount of experimental informa- teractions, was introduced by Mack [1] and Magat [2]. tion available at that time. With the improvement of Subsequently, it was employed by Kitaigorodskii in his experimental techniques and increase of available data, theory of close packing of molecules in crystals [3, 4]. it became possible to derive more precise databases. A This opened a wide area of applications related to the comprehensive analysis was performed by Batsanov [15]. geometrical description of non-covalent bonds [5, 6]. The He provided a table of accurate atomic vdW radii for currently used concept of the vdW radius was formalized 65 chemical elements serving here as a benchmark refer- by Pauling [7] and Bondi [8], who directly related it to ence [16]. For noble gases, missing in Ref. [15], the vdW vdW interactions establishing its current name. They radii of Bondi [8] are taken in our analysis [17]. As a defined this radius as half of the distance between two reference dataset for the atomic dipole polarizability, we atoms of the same chemical element, at which Pauli ex- use Table A.1 of Ref. [12]. They are obtained with time- change repulsion and London dispersion attraction forces dependent density-functional theory and linear-response exactly balance each other. Since then, together with the coupled-cluster calculations providing an accuracy of a atomic dipole polarizability, the vdW radius serves for few percent, which is comparable to the variation among atomistic description of vdW interactions in many fields different sets of experimental and theoretical results [14]. of science including molecular physics, crystal chemistry, The commonly used relation between the atomic dipole nanotechnology, structural biology, and pharmacy. polarizability and the vdW radius is based on a classi- The atomic dipole polarizability, a quantity related to cal approach, wherein an atom is described as a positive the strength of the dispersion interaction, can be accu- point charge q compensated by a uniform electron den- rately determined from both experiment and theory to sity ( 3q)/(4πR3) within a hard sphere. Its radius R − a a an accuracy of a few percent for most elements in the is identical to the classical vdW radius. With an applied periodic table [9–14]. In contrast, the determination of electric field , the point charge undergoes a displace- Eext the atomic vdW radius is unambiguous for noble gases ment d with respect to the center of the sphere. From the 2 3 only, for which the vdW radius is defined as half of the force balance, q ext q d/R = 0, and the definition of E − a equilibrium distance in the corresponding vdW-bonded the dipole polarizability via the induced dipole moment, arXiv:1803.11507v2 [physics.chem-ph] 4 Sep 2018 homonuclear dimer [7, 8]. For other chemical elements, qd = α , it follows that Eext the definition of vdW radius requires the consideration 1 R = α /3 . (1) of molecular systems where the corresponding atom ex- a hibits a closed-shell behavior similar to noble gases, in This scaling law is widely used in literature relating the order to distinguish the vdW bonding from other inter- vdW radius to the polarizability. actions [5, 6]. Hence, a robust determination of vdW In this Letter, we show that the quantum-mechanical radii for most elements in the periodic table requires a (QM) relation between the two quantities is markedly painstaking analysis of a substantial amount of experi- different from the classical formula. This result is ob- mental structural data [15]. tained from the force balance between vdW attraction Consequently, from an experimental point of view, and exchange-repulsion interactions considered within a the vdW radius can only be considered as a statisti- simplified, yet realistic, QM model. Our finding is sup- cal quantity and available databases provide just recom- ported by a detailed analysis of robust data for atomic mended values. Among them, the one proposed in 1964 polarizabilities and vdW radii of 72 chemical elements. 2 6 TABLE I: For noble gases, the proportionality function of the QDO model given by Eq. (6) is shown versus its coun- (+23.51%) Rn terpart of real atoms. The results are obtained with µω from 5 (+19.56%) Xe Ref. [21, 32] and the reference vdW radii [8, 33] and polariz- abilities [12]. All values are given in atomic units. (+8.61%) Kr Rn (-0.82%) 4 (-0.50%)Kr Xe (-0.15%) ref ref ref ref ref 1/7 ) (a.u.) Ar (+1.79%) Species µω RvdW α C(µω, RvdW) RvdW/(α ) Ar (+0.91%) α He 0.5178 2.65 1.38 2.33 2.53 ( 3 (+0.43%) Ne Ne 0.4526 2.91 2.67 2.56 2.53 (+0.36%) He Ar 0.2196 3.55 11.10 2.33 2.52 vdW R Ne (-22.77%) Kr 0.1778 3.82 16.80 2.35 2.55 2 Xe 0.1309 4.08 27.30 2.28 2.54 He (-31.94%) Rn 0.1092 4.23 33.54 2.25 2.56 1 123456 Rref (a.u.) Many properties of real atoms can be captured by vdW physical models based on Gaussian wave functions [18]. Among them, the quantum Drude oscillator (QDO) FIG. 1: (Color online) The van der Waals radius obtained model [19–21] serves as an insightful, efficient, and ac- for noble gases by Eq. (7) is presented in comparison to its reference [15] counterpart (black full dots). In addition, the curate approach [11–13, 22–25] for the description of the results obtained by the fit of the classical scaling law to the 1/3 dispersion interaction. It provides the dipole polariz- reference data, RvdW(α) = 1.62 α , are shown (grey circles). 2 2 ability α α1 = q /µω expressed in terms of the The relative errors calculated with Eq. (8) are in parentheses. three parameters≡ [21]: the charge q, the mass µ, and the characteristic frequency ω modeling the response of valence electrons. The scaling laws obtained for dis- oscillator [21]. As a result, usual prescriptions to de- persion coefficients within the QDO model are appli- rive the Pauli exchange repulsion from the interaction cable to accurately describe attractive interactions be- of each electron pair [28] are not straightforward within tween atoms and molecules [10–13, 21]. Here, we in- this model. However, two QDOs with the same param- troduce the exchange–repulsion into this model to un- eters are indistinguishable. In addition, their spin-less cover a QM relation between the polarizability and structure [21] is well suited to describe closed valence vdW radius. Motivated by the work of Pauling [7] shells of atoms, which interact solely via the vdW forces. and Bondi [8], we determine the latter from the con- Considering two identical QDOs as bosons, we construct dition of the balance between exchange–repulsion and the total wavefunction as a permanent and introduce the dispersion–attraction forces. The modern theory of in- exchange interaction following the Heitler-London ap- teratomic interactions [26] suggests that the equilibrium proach [30], where it is expressed in terms of the Coulomb binding between two atoms (including noble gases) re- and exchange integrals. sults from a complex interplay of many interactions. Let us consider a homonuclear dimer consisting of two Among them, exchange–repulsion, electrostatics, polar- atoms separated by the distance R. As shown in the ization, and dipolar as well as higher-order vdW disper- Supplemental Material [31], the dipole approximation for sion interactions are of importance. However, it is also the Coulomb interaction provides the exchange integral known that the Tang-Toennies model [27–29], which con- in the simple form sists purely of a dispersion attraction and an exchange 2 2 q S q − µω R2 2~ (2) repulsion, reproduces binding energy curves of closed- Jex = 2R = 2R e , shell dimers with remarkable accuracy. To express the whereas the corresponding Coulomb integral vanishes. vdW radius in terms of the dipole polarizability, our ini- At the equilibrium distance, R = 2RvdW, of homonu- tial model presented here treats the repulsive and at- clear dimers consisting of the species of Table I, the over- tractive forces by employing a dipole approximation for lap integral, S in Eq.
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