Pregled bibliografske jedinice broj: 501142
Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene
Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene // Materials science forum, 651 (2010), 65-69 doi:10.4028/www.scientific.net/MSF.651.65 (podatak o recenziji nije dostupan, članak, znanstveni)
CROSBI ID: 501142 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene
Autori
Halasz, Ivan ; Dinnebier, Robert E.
Izvornik
Materials science forum (0255-5476) 651
(2010);
65-69
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
powder diffraction ; thermal motion ; rigid body ; TLS formalism ; naphthalene
Sažetak
Refinement of T, L and S matrices for modeling thermal motion of rigid bodies from (X-ray or neutron) powder diffraction data has been implemented through scripting language in the program TOPAS. The implementation has been tested on a series of variable temperature X-ray diffraction data of naphthalene. The procedure seems to be stable in the case of naphthalene but comparison with single crystal neutron diffraction data shows only approximate correspondence.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Scopus
