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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