X-ray scattering factor of the inhomogeneous electron liquid in the ground state of the Ne atom: contribution of the exchange-correlation potential
Faculty of Sciences. Chemistry
Physics and chemistry of liquids. - London
, p. 676-681
University of Antwerp
We have recently set out an approach to the X-ray scattering from 10-electron central field systems such as the almost spherical molecular species CH4 and NH , in terms of DFT. Here, we take the united atom Ne of CH4 as our focal point, and exploit the fact that the exchange-correlation potential Vxc(r) is known from the work of Zhao et al. (Q. Zhao, R.C. Morrison and R.G. Parr, Phys. Rev. A50, 2138 (1994)). Thus, we can calculate the explicit and sizeable contribution that the exchange-correlation force -ÝVxc/Ýr derived from this exchange-correlation potential makes to the measured X-ray scattering factor of Ne.