Regensburg 2019 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 4: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge I (joint session O/CPP/DS/TT)
DS 4.9: Vortrag
Montag, 1. April 2019, 12:45–13:00, H9
Relation between the van der Waals radius and higher-order atomic polarizabilities — •Ornella Vaccarelli, Dmitry Fedorov, and Alexandre Tkatchenko — University of Luxembourg, Luxembourg, Luxembourg
The atomic polarizabilities and van der Waals (vdW) radii describe the electronic and geometric aspects of the ubiquitous vdW interactions [1, 2], respectively. Normally, these quantities are assumed to be independent. Therefore, they are determined separately from each other. Based on the quantum Drude oscillator model [3], recently we revealed [4] a remarkable direct relationship between the vdW radius and the dipole polarizability. This provides a unified determination of the vdW radius for all chemical elements solely in terms of their dipole polarizabilities. In addition, further relations between the vdW radius RvdW and higher-order atomic polarizabilities αn (n=1,2, ...) were found empirically. Here, we present a physical background for these results. The derivation of the corresponding scaling laws is performed by going beyond the dipole approximation for the Coulomb interaction to obtain higher-order contributions to attractive and repulsive forces acting on atoms in a vdW-bonded homonuclear dimer. We focus on the derivation of the proportionality constants Cn in the general relation RvdW (αn) = Cn αn2/7(n+1) unveiling their quantum nature.
[1] Woods et al., Rev. Mod. Phys. 88, 045003 (2016)
[2] Hermann et al., Chem. Rev. 117, 4714 (2017)
[3] Jones et al., Phys. Rev. B 87, 144103 (2013)
[4] Fedorov et al., Phys. Rev. Lett. 121, 183401 (2018)