Title
X-ray scattering factor of the inhomogeneous electron liquid in the ground state of the Ne atom: contribution of the exchange-correlation potential X-ray scattering factor of the inhomogeneous electron liquid in the ground state of the Ne atom: contribution of the exchange-correlation potential
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
London ,
Subject
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
46(2008) :6 , p. 676-681
ISSN
0031-9104
ISI
000261694900009
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
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