Compton profiles of atoms from electron densities via reciprocal form factors

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1986) Compton profiles of atoms from electron densities via reciprocal form factors Proceedings of the Indian Academy of Sciences - Chemical Sciences, 96 (3-4). pp. 241-248. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/j_archive/chemsci/96/5/241-24...

Related URL: http://dx.doi.org/10.1007/BF02974156

Abstract

A new method to extract the Compton profile from the electron density has been proposed. The method is based on the nonlocal density approximation (nlda) due to Gunnarssonet al and Alonso and Girifalco. Initially the reduced first order density matrix has been estimated from the knowledge of the electron density alone through the use of an averaged density distribution, ρ~(r) . The reduced first order density matrix thus obtained has then been employed to extract the reciprocal form factor, B(r). The Compton profile, J(q) may thereby be obtained by a cosine transformation of B(r). These results for theJ(q) are in good agreement with their near Hartree-Fock counterparts.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Compton profile; Reciprocal form factor; Electron density; Electron momentum density; Density matrix
ID Code:10555
Deposited On:04 Nov 2010 05:09
Last Modified:16 May 2016 20:09

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