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- W1986386912 abstract "Experimental X-ray scattering data exists on the inhomogeneous electron liquids in the almost spherical 10-electron systems CH4 and . Furthermore, simple but realistic models are available which accurately represent the X-ray data. These are here utilised to construct a route to estimate the force −∂V(r)/∂r where V(r) is the one-body potential of DFT. The total number of electrons, Q(r) say, inside a sphere of radius r around the central atom, C or N, is the essential input from the X-ray data. Quantum chemical calculations can then be used to divide the total ground-state density into s and p contributions. Using the general theory available for 10-electron central field systems, a proposal for extracting the exchange correlation force −∂V xc/∂r from X-ray data for both CH4 and is put forward, V xc being the exchange correlation potential of DFT." @default.
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- W1986386912 date "2007-08-01" @default.
- W1986386912 modified "2023-09-26" @default.
- W1986386912 title "Proposal for extraction of the exchange correlation potential of DFT from X-ray scattering measurements on the ‘almost spherical’ inhomogeneous electron liquids in CH4and" @default.
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- W1986386912 doi "https://doi.org/10.1080/00319100701311403" @default.
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