Published December 13, 2017
| Version v1
Publication
First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters
Description
First- and second-order thermal diffuse scattering (TDS) intensities are calculated in the long-wave approximation allowing for dispersion (LWD) in monoclinic phenothiazine from polarization vectors and lattice-mode frequencies obtained from lattice dynamical calculations within the harmonic approximation and the external Born-von K~irmfin formalism using an atom-atom potential function in the form V(r) =-A/r6+ B exp (-Cr). The influence of firstand second-order TDS intensity on electronic density maps is analysed and compared. Least-squares refinements of positional and thermal parameters are carried out in different ranges of sin 0/A taking into account both first- and second-order TDS contributions and the results are discussed.
Additional details
- URL
- https://idus.us.es/handle/11441/67613
- URN
- urn:oai:idus.us.es:11441/67613
- Origin repository
- USE