Gadre, Shridhar R. ; Bendale, Rajeev D. ; Gejji, Shridhar P. (1985) Analysis of atomic electron momentum densities: use of information entropies in coordinate and momentum space Chemical Physics Letters, 117 (2). pp. 138-142. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(85)85222-2
Abstract
The entropy maximization procedure has been extended to treat simultaneously the densities in coordinate and momentum space. The key quantity to be maximized is the sum of information entropies in complementary spaces rather than the entropy in one space alone. This modified procedure has been used to assess the quality of refined electron momentum densities for He, Be and H2. The momentum density which maximizes the entropy sum yields good estimates of Compton lineshape and related momentum space expectation values.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 10425 |
| Deposited On: | 03 Nov 2010 16:33 |
| Last Modified: | 31 May 2011 10:59 |
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