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The maximum entropy method in accurate charge-density studies

Title data

van Smaalen, Sander ; Netzel, Jeanette:
The maximum entropy method in accurate charge-density studies.
In: Physica Scripta. Vol. 79 (2009) Issue 4 . - 048304.
ISSN 1402-4896
DOI: https://doi.org/10.1088/0031-8949/79/04/048304

Official URL: Volltext

Abstract in another language

The maximum entropy method (MEM) can be used to determine the electron density in the unit cell from phased x-ray diffraction data. A critical discussion is given of the possibilities and limitations of the MEM for the determination of accurate electron densities in chemical bonds. An overview is given of the principles of the MEM, and recent extensions and modifications are discussed, as they are required for a successful application of the MEM in accurate charge-density studies. The quantitative interpretation of MEM electron densities according to Bader's atoms-in-molecules (AIM) theory is discussed, and it is compared to AIM properties of densities obtained from multipole refinements. Applications are presented concerning the analysis of covalent bonds and hydrogen bonds in molecular crystals.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 10 Aug 2015 10:33
Last Modified: 10 Aug 2015 10:33
URI: https://eref.uni-bayreuth.de/id/eprint/17854