Journal article
On the charge density refinement of odd-order multipoles invariant under crystal point group symmetry
- Abstract:
-
Charge density studies utilise a multipolar expansion of the atomic density (and the associated atomic scattering factor) in order to model asphericity. Contributions of the individual multipoles to the atomic density are then refined as multipole population coefficients. Refinement of these coefficients pertaining to odd-order multipoles that are invariant under the crystal point-group symmetry is often problematic, with ill-defined values and correlations plaguing the convergence to a good ...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Authors
Bibliographic Details
- Publisher:
- MDPI Publisher's website
- Journal:
- Symmetry Journal website
- Volume:
- 9
- Issue:
- 5
- Pages:
- 1-8
- Publication date:
- 2017-04-26
- Acceptance date:
- 2017-04-21
- DOI:
- ISSN:
-
2073-8994
Item Description
- Keywords:
- Pubs id:
-
pubs:719052
- UUID:
-
uuid:0b9b38c5-3cfa-4143-848a-9e996d48abea
- Local pid:
- pubs:719052
- Source identifiers:
-
719052
- Deposit date:
- 2017-11-13
Terms of use
- Copyright holder:
- © 2017 Roversi and Destro
- Copyright date:
- 2017
- Notes:
- This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
- Licence:
- CC Attribution (CC BY)
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