Atomic and molecular diamagnetic susceptibilities from Compton scattering data

Gadre, Sridhar R. ; Pathak, Rajeev K. (1990) Atomic and molecular diamagnetic susceptibilities from Compton scattering data The Journal of Chemical Physics, 92 (7). pp. 4327-4330. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v92/i7/p4327_...

Related URL: http://dx.doi.org/10.1063/1.457739

Abstract

A procedure is proposed for the extraction of molar Larmor diamagnetic susceptibilities XL=-N0e2<r2>/(6mc2) (N0 is the Avogadro number) for closed-shell atomic and molecular systems, starting exclusively from their electron momentum densities derived from experimental or theoretical Compton profile data. This procedure is essentially founded on a transcription of the coordinate-space nonlocal-density approximation (NLDA) of Gadre and Chakravorty [J. Chem. Phys. 86, 2224 (1987)] to momentum space. Numerical tests of this scheme to a variety of closed-shell systems yield decent estimates of their <r2> values which compare well with their experimental or theoretical counterparts.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Magnetic Susceptibility; Compton Effect; Atoms; Molecules; Momentum Density; Electronic Structure
ID Code:86920
Deposited On:14 Mar 2012 07:50
Last Modified:14 Mar 2012 07:50

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