Bananas, pears and other fruitful discussions: modelling atomic motions in molecules

Carole Morrison, Giacomo Mazzi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Two new anharmonic forms for the Debye-Waller factor, aimed at modelling curvilinear and asymmetric motion, will be introduced.[1] They permit the refinement of crystallographic data for structures that contain these types of motion using only a small number of additional parameters over what is currenty used in the thermal ellipsoid model. In this presentation the two forms will be assessed using numerical atomic probability density functions derived from molecular dynamics simulations.
Original languageEnglish
Title of host publication27th European Crystallographic Meeting
Subtitle of host publicationFoundations of Crystallography
VolumeA68
Editions111
Publication statusPublished - 2012
EventEuropean Crystallographic Meeting - Bergen, Norway
Duration: 6 Aug 2012 → …

Conference

ConferenceEuropean Crystallographic Meeting
Country/TerritoryNorway
CityBergen
Period6/08/12 → …

Keywords

  • anharmonicity
  • Debye-Waller factors

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