Published November 28, 2016
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On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - accompanying figures
- 1. Universite de Lille, CNRS, UMR 8523 -- PhLAM -- Physique des Lasers, Atomes et Molecules, F-59000 Lille, France
- 2. High Performance Computing Group, UiT The Arctic University of Norway, N--9037 Tromsoe, Norway
Description
Differential isotropic shielding density isosurfaces (isovalues at +0.53 ppm (red) and -0.53 ppm (blue)) for XH2 - H2O systems X = Se, Te, Po (shield_dens_x_0_01.png) and Hb (shield_dens_h2_0_01.png), calculated as a difference between supermolecule shielding densities and the sum of subsystem shielding densities approximated as: (a) isolated fragments (b) FDE(4)[0] (c) FDE(4)[v] (d) FDE(4)[v+w_u] (e) FDE(4)[v+w_all]. Color of atoms: X (blue), O(red), H(grey).
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Related works
- Is referenced by
- arXiv:1610.04280 (arXiv)