Simulating hyperfine coupling constants of muoniated radicals using density functional theory calculations

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DOI	10.5286/raltr.2015013
Persistent URL	http://purl.org/net/epubs/work/23648517
Record Status	Checked
Record Id	23648517
Title	Simulating hyperfine coupling constants of muoniated radicals using density functional theory calculations
Contributors	J Peck (STFC Rutherford Appleton Lab.), F Pratt (STFC Rutherford Appleton Lab.), S Cottrell (STFC Rutherford Appleton Lab.)
Abstract	In this work we consider potential benefits, and limitations of linking ab initio Density Functional Theory (DFT) methods with existing ?SR data analysis codes. This is motivated by the desire to provide users of the ?SR technique with additional tools to help them better understand and interpret their data. The DFT method may be considered as complementary to the ?SR technique. It is essential for interpreting muonium chemistry type experiments, where it provides the experimenter with an indication of the appropriate field regions where resonances are likely to be found, and can also help assign resonances to nuclei and identify the muonium binding sites during data analysis. A link between data analysis and DFT simulation codes is therefore likely to be highly beneficial in making efficient use of beamtime.
Organisation	ISIS , ISIS-MUONS , STFC
Keywords
Funding Information
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Licence Information:	Creative Commons Attribution 3.0 Unported (CC BY 3.0)
Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Report	RAL Technical Reports RAL-TR-2015-013. 2015.		RAL-TR-2015-013.pdf	2015