Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors

Two new anharmonic forms for the Debye–Waller factor, aimed at modelling curvilinear and asymmetric motion, have been introduced. These forms permit the refinement of structures with these types of anharmonic motion using a small number of additional parameters. Molecular‐dynamics‐derived numerical...

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Veröffentlicht in:	Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2011-07, Vol.67 (4), p.346-356
Hauptverfasser:	Reilly, Anthony M., Morrison, Carole A., Rankin, David W. H., McLean, K. Robin
Format:	Artikel
Sprache:	eng
Schlagworte:	anharmonic Debye-Waller factors anharmonic thermal motion Anharmonicity Computer simulation Crystal structure Crystallography Debye-Waller factor Mathematical analysis Mathematical models Modelling Molecular dynamics Molecules Numerical analysis Probability density functions Scattering
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