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,\(\tilde \rho (r)\). 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 ofB(r). These results for theJ(q) are in good agreement with their near Hartree-Fock counterparts.
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Dedicated to Professor Sadhan Basu on the occasion of his 65th birth anniversary.
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Gadre, S.R., Chakravorty, S.J. Compton profiles of atoms from electron densities via reciprocal form factors. Proc. Indian Acad. Sci. (Chem. Sci.) 96, 241–248 (1986). https://doi.org/10.1007/BF02974156
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DOI: https://doi.org/10.1007/BF02974156