The Use of Rigid Body Constraints in Rietveld Refinements of Neutron Diffraction Data of Clathrate Hydrates

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To model the powder diffraction from clathrate hydrates, we have been testing the use of rigid body constraints to describe the rotationally dynamic guest molecules. A rigid body comprises a group of atoms all assigned the same thermal motion parameters and with a fixed geometry.

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B.C. Chakoumakos(1)*, C.J. Rawn(1), A.J. Rondinone(1), S.L. Marshal1(2), L.A. Stern(3), S. Circone(3), S.H. Kirby(3), C. Y. Jones(4), B.H. Toby(4), and Y. Ishii ---- Roy Long, The Use of Rigid Body Constraints in Rietveld Refinements of Neutron Diffraction Data of Clathrate Hydrates, 2016-09-29, https://edx.netl.doe.gov/dataset/the-use-of-rigid-body-constraints-in-rietveld-refinements-of-neutron-diffraction-data-of-clathrate

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Last Updated	September 29, 2016, 14:55 (LMT)
Created	September 29, 2016, 14:55 (LMT)
Citation	B.C. Chakoumakos(1)*, C.J. Rawn(1), A.J. Rondinone(1), S.L. Marshal1(2), L.A. Stern(3), S. Circone(3), S.H. Kirby(3), C. Y. Jones(4), B.H. Toby(4), and Y. Ishii ---- Roy Long, The Use of Rigid Body Constraints in Rietveld Refinements of Neutron Diffraction Data of Clathrate Hydrates, 2016-09-29, https://edx.netl.doe.gov/dataset/the-use-of-rigid-body-constraints-in-rietveld-refinements-of-neutron-diffraction-data-of-clathrate
Netl Product	yes
Poc Email	Roy.long@netl.doe.gov
Point Of Contact	Roy Long
Program Or Project	KMD

The Use of Rigid Body Constraints in Rietveld Refinements of Neutron Diffraction Data of Clathrate Hydrates

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